Molecule SMILES: CC(C)(C)C(=NO)C#C
Rotational constants A, B, C (GHz): 1.90799, 1.55334, 1.05967
Dipole moment mu (Debye): 0.4932
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1224.4887
Zero-point vibrational energy (Hartree): 0.166665
Internal energy at 0 K (Hartree): -403.078304
Internal energy at 298.15 K (Hartree): -403.067807
Enthalpy at 298.15 K (Hartree): -403.066863
Free energy at 298.15 K (Hartree): -403.112862
Heat capacity at 298.15 K (cal/mol K): 39.811
Atomization energy at 0 K (kcal/mol): -1882.186262613
Atomization energy at 298.15 K (kcal/mol): -1893.3747480831
Atomization enthalpy at 298.15 K (kcal/mol): -1904.636652106
Atomization free energy at 298.15 K (kcal/mol): -1747.6232326531