Molecule SMILES: OCC12NC1COC2=O
Rotational constants A, B, C (GHz): 2.73575, 1.54681, 1.12177
Dipole moment mu (Debye): 4.6196
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1059.7889
Zero-point vibrational energy (Hartree): 0.125187
Internal energy at 0 K (Hartree): -475.02924
Internal energy at 298.15 K (Hartree): -475.021224
Enthalpy at 298.15 K (Hartree): -475.02028
Free energy at 298.15 K (Hartree): -475.061963
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1578.7316953391
Atomization energy at 298.15 K (kcal/mol): -1587.9215646441
Atomization enthalpy at 298.15 K (kcal/mol): -1596.811484647
Atomization free energy at 298.15 K (kcal/mol): -1469.247062564