Molecule SMILES: O=C1NC2CC12C1CO1
Rotational constants A, B, C (GHz): 3.05028, 1.36171, 1.14497
Dipole moment mu (Debye): 2.221
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1075.7008
Zero-point vibrational energy (Hartree): 0.124514
Internal energy at 0 K (Hartree): -437.848297
Internal energy at 298.15 K (Hartree): -437.840651
Enthalpy at 298.15 K (Hartree): -437.839707
Free energy at 298.15 K (Hartree): -437.881027
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1601.864187115
Atomization energy at 298.15 K (kcal/mol): -1611.286862259
Atomization enthalpy at 298.15 K (kcal/mol): -1620.176782262
Atomization free energy at 298.15 K (kcal/mol): -1492.6399705751