Molecule SMILES: CC1(C)CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.4038, 1.54271, 1.19653
Dipole moment mu (Debye): 3.6407
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1112.4028
Zero-point vibrational energy (Hartree): 0.170909
Internal energy at 0 K (Hartree): -440.339733
Internal energy at 298.15 K (Hartree): -440.330538
Enthalpy at 298.15 K (Hartree): -440.329594
Free energy at 298.15 K (Hartree): -440.372988
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -1909.5594602111
Atomization energy at 298.15 K (kcal/mol): -1921.56433489
Atomization enthalpy at 298.15 K (kcal/mol): -1932.826238913
Atomization free energy at 298.15 K (kcal/mol): -1773.9227623521