Molecule SMILES: O=CC12OC3C1NC23
Rotational constants A, B, C (GHz): 4.51742, 1.9287, 1.59906
Dipole moment mu (Debye): 4.1644
Isotropic polarizability alpha (Bohr^3): 59.06
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 773.0559
Zero-point vibrational energy (Hartree): 0.094575
Internal energy at 0 K (Hartree): -398.475896
Internal energy at 298.15 K (Hartree): -398.469687
Enthalpy at 298.15 K (Hartree): -398.468743
Free energy at 298.15 K (Hartree): -398.506456
Heat capacity at 298.15 K (cal/mol K): 23.335
Atomization energy at 0 K (kcal/mol): -1272.369878868
Atomization energy at 298.15 K (kcal/mol): -1280.027998704
Atomization enthalpy at 298.15 K (kcal/mol): -1287.139558201
Atomization free energy at 298.15 K (kcal/mol): -1184.282047975