Molecule SMILES: CN=C(OC=O)C(C)O
Rotational constants A, B, C (GHz): 1.91249, 1.22887, 0.87491
Dipole moment mu (Debye): 3.4184
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1374.8171
Zero-point vibrational energy (Hartree): 0.143772
Internal energy at 0 K (Hartree): -476.242919
Internal energy at 298.15 K (Hartree): -476.232326
Enthalpy at 298.15 K (Hartree): -476.231382
Free energy at 298.15 K (Hartree): -476.279672
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1712.474571036
Atomization energy at 298.15 K (kcal/mol): -1721.8244551361
Atomization enthalpy at 298.15 K (kcal/mol): -1731.900367149
Atomization free energy at 298.15 K (kcal/mol): -1592.147837759