Molecule SMILES: CC1NC(=O)C11CC1O
Rotational constants A, B, C (GHz): 2.0779, 1.58512, 1.11036
Dipole moment mu (Debye): 3.3598
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1142.3892
Zero-point vibrational energy (Hartree): 0.146339
Internal energy at 0 K (Hartree): -439.089855
Internal energy at 298.15 K (Hartree): -439.080747
Enthalpy at 298.15 K (Hartree): -439.079803
Free energy at 298.15 K (Hartree): -439.123623
Heat capacity at 298.15 K (cal/mol K): 33.776
Atomization energy at 0 K (kcal/mol): -1753.101386223
Atomization energy at 298.15 K (kcal/mol): -1763.383748697
Atomization enthalpy at 298.15 K (kcal/mol): -1773.45966071
Atomization free energy at 298.15 K (kcal/mol): -1631.157562253