Molecule SMILES: O=C1OCC2C3NC3C12
Rotational constants A, B, C (GHz): 2.92776, 1.80617, 1.4254
Dipole moment mu (Debye): 5.5905
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 916.8082
Zero-point vibrational energy (Hartree): 0.126971
Internal energy at 0 K (Hartree): -437.873095
Internal energy at 298.15 K (Hartree): -437.866435
Enthalpy at 298.15 K (Hartree): -437.865491
Free energy at 298.15 K (Hartree): -437.904317
Heat capacity at 298.15 K (cal/mol K): 26.241
Atomization energy at 0 K (kcal/mol): -1617.4251552971
Atomization energy at 298.15 K (kcal/mol): -1627.466554315
Atomization enthalpy at 298.15 K (kcal/mol): -1636.356474318
Atomization free energy at 298.15 K (kcal/mol): -1507.254655185