Molecule SMILES: CC(=NO)CC(=O)OC
Rotational constants A, B, C (GHz): 4.34285, 0.74505, 0.7096
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1620.7691
Zero-point vibrational energy (Hartree): 0.143914
Internal energy at 0 K (Hartree): -476.219219
Internal energy at 298.15 K (Hartree): -476.208606
Enthalpy at 298.15 K (Hartree): -476.207662
Free energy at 298.15 K (Hartree): -476.2567
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -1697.6026077361
Atomization energy at 298.15 K (kcal/mol): -1706.939941656
Atomization enthalpy at 298.15 K (kcal/mol): -1717.0158536691
Atomization free energy at 298.15 K (kcal/mol): -1577.7327010111