Molecule SMILES: OCC1CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.52296, 1.16488, 0.90609
Dipole moment mu (Debye): 0.9477
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1213.4079
Zero-point vibrational energy (Hartree): 0.125152
Internal energy at 0 K (Hartree): -475.079616
Internal energy at 298.15 K (Hartree): -475.071665
Enthalpy at 298.15 K (Hartree): -475.070721
Free energy at 298.15 K (Hartree): -475.112754
Heat capacity at 298.15 K (cal/mol K): 29.563
Atomization energy at 0 K (kcal/mol): -1610.3430887231
Atomization energy at 298.15 K (kcal/mol): -1619.5737461131
Atomization enthalpy at 298.15 K (kcal/mol): -1628.4636661161
Atomization free energy at 298.15 K (kcal/mol): -1501.1188721831