Molecule SMILES: C1C(=NO)COC(=O)O1
Rotational constants A, B, C (GHz): 4.39957, 1.07484, 0.91032
Dipole moment mu (Debye): 4.8482
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1190.7688
Zero-point vibrational energy (Hartree): 0.100687
Internal energy at 0 K (Hartree): -510.951351
Internal energy at 298.15 K (Hartree): -510.943527
Enthalpy at 298.15 K (Hartree): -510.942583
Free energy at 298.15 K (Hartree): -510.984351
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1393.522413989
Atomization energy at 298.15 K (kcal/mol): -1401.055032025
Atomization enthalpy at 298.15 K (kcal/mol): -1408.758960018
Atomization free energy at 298.15 K (kcal/mol): -1297.326539307