Molecule SMILES: CC(=NO)C1CC1C#C
Rotational constants A, B, C (GHz): 2.2625, 1.20969, 1.06681
Dipole moment mu (Debye): 0.7746
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1238.7817
Zero-point vibrational energy (Hartree): 0.144394
Internal energy at 0 K (Hartree): -401.8653
Internal energy at 298.15 K (Hartree): -401.85545
Enthalpy at 298.15 K (Hartree): -401.854505
Free energy at 298.15 K (Hartree): -401.900787
Heat capacity at 298.15 K (cal/mol K): 35.876
Atomization energy at 0 K (kcal/mol): -1748.866955491
Atomization energy at 298.15 K (kcal/mol): -1758.684333796
Atomization enthalpy at 298.15 K (kcal/mol): -1768.7596183
Atomization free energy at 298.15 K (kcal/mol): -1628.257843164