Molecule SMILES: CC1C(O)C1N1CC1C
Rotational constants A, B, C (GHz): 2.7282, 1.12781, 0.98719
Dipole moment mu (Debye): 2.9401
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1334.4286
Zero-point vibrational energy (Hartree): 0.192797
Internal energy at 0 K (Hartree): -404.299358
Internal energy at 298.15 K (Hartree): -404.289523
Enthalpy at 298.15 K (Hartree): -404.288579
Free energy at 298.15 K (Hartree): -404.334345
Heat capacity at 298.15 K (cal/mol K): 36.869
Atomization energy at 0 K (kcal/mol): -2020.557017185
Atomization energy at 298.15 K (kcal/mol): -2033.938019101
Atomization enthalpy at 298.15 K (kcal/mol): -2046.3859151341
Atomization free energy at 298.15 K (kcal/mol): -1872.892226814