Molecule SMILES: CC1CC(O)CC(=O)N1
Rotational constants A, B, C (GHz): 1.81615, 1.62045, 0.90074
Dipole moment mu (Debye): 2.8498
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1292.2131
Zero-point vibrational energy (Hartree): 0.171909
Internal energy at 0 K (Hartree): -440.33957
Internal energy at 298.15 K (Hartree): -440.330553
Enthalpy at 298.15 K (Hartree): -440.329608
Free energy at 298.15 K (Hartree): -440.373248
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -1909.4571762441
Atomization energy at 298.15 K (kcal/mol): -1921.5737475251
Atomization enthalpy at 298.15 K (kcal/mol): -1932.8350240391
Atomization free energy at 298.15 K (kcal/mol): -1774.085914692