Molecule SMILES: CCC1C(CC=O)N1C
Rotational constants A, B, C (GHz): 2.48589, 0.97237, 0.83094
Dipole moment mu (Debye): 2.5735
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1495.8637
Zero-point vibrational energy (Hartree): 0.191226
Internal energy at 0 K (Hartree): -404.32535
Internal energy at 298.15 K (Hartree): -404.314627
Enthalpy at 298.15 K (Hartree): -404.313683
Free energy at 298.15 K (Hartree): -404.362477
Heat capacity at 298.15 K (cal/mol K): 37.57
Atomization energy at 0 K (kcal/mol): -2036.8672311131
Atomization energy at 298.15 K (kcal/mol): -2049.6910050371
Atomization enthalpy at 298.15 K (kcal/mol): -2062.13890107
Atomization free energy at 298.15 K (kcal/mol): -1890.5453100021