Molecule SMILES: O=C1C2COC22CNC12
Rotational constants A, B, C (GHz): 2.32098, 2.1277, 1.28312
Dipole moment mu (Debye): 2.2693
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 958.5057
Zero-point vibrational energy (Hartree): 0.125092
Internal energy at 0 K (Hartree): -437.822219
Internal energy at 298.15 K (Hartree): -437.815131
Enthalpy at 298.15 K (Hartree): -437.814186
Free energy at 298.15 K (Hartree): -437.853806
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -1585.5000074131
Atomization energy at 298.15 K (kcal/mol): -1595.2728325791
Atomization enthalpy at 298.15 K (kcal/mol): -1604.162125073
Atomization free energy at 298.15 K (kcal/mol): -1475.558548086