Molecule SMILES: CC1CC1C(=NO)C#C
Rotational constants A, B, C (GHz): 2.36657, 1.17194, 1.0029
Dipole moment mu (Debye): 0.4394
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1281.2105
Zero-point vibrational energy (Hartree): 0.144813
Internal energy at 0 K (Hartree): -401.862423
Internal energy at 298.15 K (Hartree): -401.852773
Enthalpy at 298.15 K (Hartree): -401.851829
Free energy at 298.15 K (Hartree): -401.897245
Heat capacity at 298.15 K (cal/mol K): 35.655
Atomization energy at 0 K (kcal/mol): -1747.061612098
Atomization energy at 298.15 K (kcal/mol): -1757.0044922031
Atomization enthalpy at 298.15 K (kcal/mol): -1767.080404216
Atomization free energy at 298.15 K (kcal/mol): -1626.0352062861