Molecule SMILES: C1CC1COCC(=O)N
Rotational constants A, B, C (GHz): 2.91898, 0.94255, 0.83652
Dipole moment mu (Debye): 3.4231
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1444.7396
Zero-point vibrational energy (Hartree): 0.169935
Internal energy at 0 K (Hartree): -440.293764
Internal energy at 298.15 K (Hartree): -440.283844
Enthalpy at 298.15 K (Hartree): -440.2829
Free energy at 298.15 K (Hartree): -440.330292
Heat capacity at 298.15 K (cal/mol K): 35.583
Atomization energy at 0 K (kcal/mol): -1880.71349899
Atomization energy at 298.15 K (kcal/mol): -1892.263429644
Atomization enthalpy at 298.15 K (kcal/mol): -1903.525333667
Atomization free energy at 298.15 K (kcal/mol): -1747.130638088