Molecule SMILES: O=CC1OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.08397, 1.63453, 1.41341
Dipole moment mu (Debye): 5.3872
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 937.3981
Zero-point vibrational energy (Hartree): 0.123922
Internal energy at 0 K (Hartree): -437.797624
Internal energy at 298.15 K (Hartree): -437.790489
Enthalpy at 298.15 K (Hartree): -437.789544
Free energy at 298.15 K (Hartree): -437.8294
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1570.0664235581
Atomization energy at 298.15 K (kcal/mol): -1579.809755801
Atomization enthalpy at 298.15 K (kcal/mol): -1588.699048295
Atomization free energy at 298.15 K (kcal/mol): -1460.243563432