Molecule SMILES: O=C1NC2C3COC1C23
Rotational constants A, B, C (GHz): 2.95089, 1.93988, 1.52926
Dipole moment mu (Debye): 4.7526
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 874.1558
Zero-point vibrational energy (Hartree): 0.127644
Internal energy at 0 K (Hartree): -437.90503
Internal energy at 298.15 K (Hartree): -437.898546
Enthalpy at 298.15 K (Hartree): -437.897602
Free energy at 298.15 K (Hartree): -437.935826
Heat capacity at 298.15 K (cal/mol K): 26.21
Atomization energy at 0 K (kcal/mol): -1637.4646552121
Atomization energy at 298.15 K (kcal/mol): -1647.616495814
Atomization enthalpy at 298.15 K (kcal/mol): -1656.506415817
Atomization free energy at 298.15 K (kcal/mol): -1527.0268362661