Molecule SMILES: C1C(=NO)COC1=O
Rotational constants A, B, C (GHz): 6.30268, 1.29968, 1.09213
Dipole moment mu (Debye): 3.7377
Isotropic polarizability alpha (Bohr^3): 57.53
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 988.0664
Zero-point vibrational energy (Hartree): 0.095044
Internal energy at 0 K (Hartree): -435.737249
Internal energy at 298.15 K (Hartree): -435.730107
Enthalpy at 298.15 K (Hartree): -435.729162
Free energy at 298.15 K (Hartree): -435.769327
Heat capacity at 298.15 K (cal/mol K): 25.653
Atomization energy at 0 K (kcal/mol): -1299.6953857821
Atomization energy at 298.15 K (kcal/mol): -1306.767412212
Atomization enthalpy at 298.15 K (kcal/mol): -1313.8783442
Atomization free energy at 298.15 K (kcal/mol): -1212.304089879