Molecule SMILES: COCC1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.07801, 0.96275, 0.81423
Dipole moment mu (Debye): 4.3523
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1459.1972
Zero-point vibrational energy (Hartree): 0.171628
Internal energy at 0 K (Hartree): -440.32596
Internal energy at 298.15 K (Hartree): -440.316681
Enthalpy at 298.15 K (Hartree): -440.315736
Free energy at 298.15 K (Hartree): -440.360999
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1900.9167787541
Atomization energy at 298.15 K (kcal/mol): -1912.8689426771
Atomization enthalpy at 298.15 K (kcal/mol): -1924.130219191
Atomization free energy at 298.15 K (kcal/mol): -1766.3995569511