Molecule SMILES: OC1C(=N)OCCC1=O
Rotational constants A, B, C (GHz): 2.0808, 1.94191, 1.11531
Dipole moment mu (Debye): 4.7408
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1054.6579
Zero-point vibrational energy (Hartree): 0.12433
Internal energy at 0 K (Hartree): -475.049681
Internal energy at 298.15 K (Hartree): -475.041712
Enthalpy at 298.15 K (Hartree): -475.040768
Free energy at 298.15 K (Hartree): -475.082457
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1591.5586068081
Atomization energy at 298.15 K (kcal/mol): -1600.777969036
Atomization enthalpy at 298.15 K (kcal/mol): -1609.667889039
Atomization free energy at 298.15 K (kcal/mol): -1482.10723201