Molecule SMILES: C1CC1C(=O)NCCO
Rotational constants A, B, C (GHz): 4.11926, 0.72653, 0.66648
Dipole moment mu (Debye): 2.8675
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1721.1451
Zero-point vibrational energy (Hartree): 0.170792
Internal energy at 0 K (Hartree): -440.303828
Internal energy at 298.15 K (Hartree): -440.294032
Enthalpy at 298.15 K (Hartree): -440.293088
Free energy at 298.15 K (Hartree): -440.339851
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1887.028749566
Atomization energy at 298.15 K (kcal/mol): -1898.656491336
Atomization enthalpy at 298.15 K (kcal/mol): -1909.918395359
Atomization free energy at 298.15 K (kcal/mol): -1753.128996619