Molecule SMILES: OCC1C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.83546, 1.46012, 1.0817
Dipole moment mu (Debye): 4.7845
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1112.6568
Zero-point vibrational energy (Hartree): 0.148996
Internal energy at 0 K (Hartree): -439.087389
Internal energy at 298.15 K (Hartree): -439.079512
Enthalpy at 298.15 K (Hartree): -439.078568
Free energy at 298.15 K (Hartree): -439.119959
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1751.553949029
Atomization energy at 298.15 K (kcal/mol): -1762.608775082
Atomization enthalpy at 298.15 K (kcal/mol): -1772.684687095
Atomization free energy at 298.15 K (kcal/mol): -1628.858369277