Molecule SMILES: O=CC1CCC(=O)N1
Rotational constants A, B, C (GHz): 4.00572, 1.53602, 1.19595
Dipole moment mu (Debye): 4.4496
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 964.8983
Zero-point vibrational energy (Hartree): 0.119395
Internal energy at 0 K (Hartree): -399.855995
Internal energy at 298.15 K (Hartree): -399.848579
Enthalpy at 298.15 K (Hartree): -399.847634
Free energy at 298.15 K (Hartree): -399.888304
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1510.5428023451
Atomization energy at 298.15 K (kcal/mol): -1519.220624306
Atomization enthalpy at 298.15 K (kcal/mol): -1527.517548304
Atomization free energy at 298.15 K (kcal/mol): -1410.181522921