Molecule SMILES: OCC1N(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.39651, 1.29377, 0.98076
Dipole moment mu (Debye): 2.1008
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1193.7816
Zero-point vibrational energy (Hartree): 0.122485
Internal energy at 0 K (Hartree): -475.035114
Internal energy at 298.15 K (Hartree): -475.02625
Enthalpy at 298.15 K (Hartree): -475.025306
Free energy at 298.15 K (Hartree): -475.069422
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1582.4176832051
Atomization energy at 298.15 K (kcal/mol): -1591.075424878
Atomization enthalpy at 298.15 K (kcal/mol): -1599.965344881
Atomization free energy at 298.15 K (kcal/mol): -1473.927652195