Molecule SMILES: OC1C2C(=N)OCC12O
Rotational constants A, B, C (GHz): 2.48587, 1.53842, 1.35388
Dipole moment mu (Debye): 3.0707
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1002.8755
Zero-point vibrational energy (Hartree): 0.124069
Internal energy at 0 K (Hartree): -475.010633
Internal energy at 298.15 K (Hartree): -475.002479
Enthalpy at 298.15 K (Hartree): -475.001535
Free energy at 298.15 K (Hartree): -475.043074
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1567.055635376
Atomization energy at 298.15 K (kcal/mol): -1576.158908439
Atomization enthalpy at 298.15 K (kcal/mol): -1585.048828442
Atomization free energy at 298.15 K (kcal/mol): -1457.394045063