Molecule SMILES: CC1C(N1C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.78559, 1.07447, 0.98402
Dipole moment mu (Debye): 2.4781
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1362.0361
Zero-point vibrational energy (Hartree): 0.192198
Internal energy at 0 K (Hartree): -404.3071
Internal energy at 298.15 K (Hartree): -404.297197
Enthalpy at 298.15 K (Hartree): -404.296253
Free energy at 298.15 K (Hartree): -404.341593
Heat capacity at 298.15 K (cal/mol K): 37.584
Atomization energy at 0 K (kcal/mol): -2025.415191863
Atomization energy at 298.15 K (kcal/mol): -2038.753523167
Atomization enthalpy at 298.15 K (kcal/mol): -2051.2014192
Atomization free energy at 298.15 K (kcal/mol): -1877.440412046