Molecule SMILES: CN1CC(C)=CC1C=O
Rotational constants A, B, C (GHz): 2.45097, 1.23552, 0.87232
Dipole moment mu (Debye): 3.4003
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1356.933
Zero-point vibrational energy (Hartree): 0.168954
Internal energy at 0 K (Hartree): -403.160595
Internal energy at 298.15 K (Hartree): -403.150975
Enthalpy at 298.15 K (Hartree): -403.15003
Free energy at 298.15 K (Hartree): -403.195569
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -1933.824605732
Atomization energy at 298.15 K (kcal/mol): -1945.5634165951
Atomization enthalpy at 298.15 K (kcal/mol): -1956.824693109
Atomization free energy at 298.15 K (kcal/mol): -1799.522619516