Molecule SMILES: CC(CC(C)=NO)C#C
Rotational constants A, B, C (GHz): 3.71734, 0.76393, 0.72528
Dipole moment mu (Debye): 0.6458
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1613.0073
Zero-point vibrational energy (Hartree): 0.166767
Internal energy at 0 K (Hartree): -403.084691
Internal energy at 298.15 K (Hartree): -403.073786
Enthalpy at 298.15 K (Hartree): -403.072842
Free energy at 298.15 K (Hartree): -403.121371
Heat capacity at 298.15 K (cal/mol K): 39.066
Atomization energy at 0 K (kcal/mol): -1886.1941625961
Atomization energy at 298.15 K (kcal/mol): -1897.126624394
Atomization enthalpy at 298.15 K (kcal/mol): -1908.388528417
Atomization free energy at 298.15 K (kcal/mol): -1752.9627067341