Molecule SMILES: CC1(CC(C1)=NO)C#C
Rotational constants A, B, C (GHz): 3.58293, 0.92727, 0.8795
Dipole moment mu (Debye): 0.5345
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1370.3526
Zero-point vibrational energy (Hartree): 0.144268
Internal energy at 0 K (Hartree): -401.866087
Internal energy at 298.15 K (Hartree): -401.856609
Enthalpy at 298.15 K (Hartree): -401.855665
Free energy at 298.15 K (Hartree): -401.90053
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1749.360805074
Atomization energy at 298.15 K (kcal/mol): -1759.4116167271
Atomization enthalpy at 298.15 K (kcal/mol): -1769.48752874
Atomization free energy at 298.15 K (kcal/mol): -1628.0965733511