Molecule SMILES: CC1OCC2NC2CO1
Rotational constants A, B, C (GHz): 2.84226, 1.50229, 1.12714
Dipole moment mu (Debye): 3.1243
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1130.2788
Zero-point vibrational energy (Hartree): 0.172241
Internal energy at 0 K (Hartree): -440.259061
Internal energy at 298.15 K (Hartree): -440.25091
Enthalpy at 298.15 K (Hartree): -440.249966
Free energy at 298.15 K (Hartree): -440.291639
Heat capacity at 298.15 K (cal/mol K): 31.815
Atomization energy at 0 K (kcal/mol): -1858.937054163
Atomization energy at 298.15 K (kcal/mol): -1871.597048238
Atomization enthalpy at 298.15 K (kcal/mol): -1882.858952261
Atomization free energy at 298.15 K (kcal/mol): -1722.875532711