Molecule SMILES: CN=COC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.39567, 0.73317, 0.65419
Dipole moment mu (Debye): 1.8029
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1718.3436
Zero-point vibrational energy (Hartree): 0.144011
Internal energy at 0 K (Hartree): -476.253593
Internal energy at 298.15 K (Hartree): -476.243226
Enthalpy at 298.15 K (Hartree): -476.242282
Free energy at 298.15 K (Hartree): -476.289925
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1719.1726021021
Atomization energy at 298.15 K (kcal/mol): -1728.664303236
Atomization enthalpy at 298.15 K (kcal/mol): -1738.740215249
Atomization free energy at 298.15 K (kcal/mol): -1598.581687536