Molecule SMILES: CC1C(O)CC1N1CC1
Rotational constants A, B, C (GHz): 2.44076, 1.36074, 1.15979
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1194.7481
Zero-point vibrational energy (Hartree): 0.194313
Internal energy at 0 K (Hartree): -404.305572
Internal energy at 298.15 K (Hartree): -404.296554
Enthalpy at 298.15 K (Hartree): -404.29561
Free energy at 298.15 K (Hartree): -404.339098
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -2024.4563581111
Atomization energy at 298.15 K (kcal/mol): -2038.35003488
Atomization enthalpy at 298.15 K (kcal/mol): -2050.797930913
Atomization free energy at 298.15 K (kcal/mol): -1875.874777091