Molecule SMILES: O=CNC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.61787, 1.09575, 1.03234
Dipole moment mu (Debye): 3.0943
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1148.3678
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -437.83877
Internal energy at 298.15 K (Hartree): -437.831593
Enthalpy at 298.15 K (Hartree): -437.830649
Free energy at 298.15 K (Hartree): -437.871194
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1595.8859088721
Atomization energy at 298.15 K (kcal/mol): -1605.602885737
Atomization enthalpy at 298.15 K (kcal/mol): -1614.49280574
Atomization free energy at 298.15 K (kcal/mol): -1486.469674578