Molecule SMILES: CC1C(CC1=O)N1CC1
Rotational constants A, B, C (GHz): 3.26983, 1.07531, 0.85849
Dipole moment mu (Debye): 3.2797
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1358.1197
Zero-point vibrational energy (Hartree): 0.16927
Internal energy at 0 K (Hartree): -403.127405
Internal energy at 298.15 K (Hartree): -403.118288
Enthalpy at 298.15 K (Hartree): -403.117344
Free energy at 298.15 K (Hartree): -403.161764
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1912.9975820221
Atomization energy at 298.15 K (kcal/mol): -1925.0520299121
Atomization enthalpy at 298.15 K (kcal/mol): -1936.313933935
Atomization free energy at 298.15 K (kcal/mol): -1778.3096777711