Molecule SMILES: CC1CC(C)=CN1C=O
Rotational constants A, B, C (GHz): 2.32829, 1.32606, 0.91579
Dipole moment mu (Debye): 4.1446
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1317.8866
Zero-point vibrational energy (Hartree): 0.170667
Internal energy at 0 K (Hartree): -403.201032
Internal energy at 298.15 K (Hartree): -403.191758
Enthalpy at 298.15 K (Hartree): -403.190814
Free energy at 298.15 K (Hartree): -403.235263
Heat capacity at 298.15 K (cal/mol K): 34.126
Atomization energy at 0 K (kcal/mol): -1959.1991871651
Atomization energy at 298.15 K (kcal/mol): -1971.1551161421
Atomization enthalpy at 298.15 K (kcal/mol): -1982.417020165
Atomization free energy at 298.15 K (kcal/mol): -1824.4309617621