Molecule SMILES: O=C1C2C3NC1COC23
Rotational constants A, B, C (GHz): 2.60536, 1.92886, 1.76593
Dipole moment mu (Debye): 3.0643
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 853.748
Zero-point vibrational energy (Hartree): 0.127594
Internal energy at 0 K (Hartree): -437.879124
Internal energy at 298.15 K (Hartree): -437.872715
Enthalpy at 298.15 K (Hartree): -437.871771
Free energy at 298.15 K (Hartree): -437.90992
Heat capacity at 298.15 K (cal/mol K): 25.895
Atomization energy at 0 K (kcal/mol): -1621.208407058
Atomization energy at 298.15 K (kcal/mol): -1631.4073108351
Atomization enthalpy at 298.15 K (kcal/mol): -1640.2972308381
Atomization free energy at 298.15 K (kcal/mol): -1510.770588112