Molecule SMILES: CN=C1C=COC(O)=C1
Rotational constants A, B, C (GHz): 3.9387, 1.11676, 0.87484
Dipole moment mu (Debye): 4.0362
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1274.1044
Zero-point vibrational energy (Hartree): 0.124125
Internal energy at 0 K (Hartree): -437.910484
Internal energy at 298.15 K (Hartree): -437.902107
Enthalpy at 298.15 K (Hartree): -437.901162
Free energy at 298.15 K (Hartree): -437.943852
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1640.887089298
Atomization energy at 298.15 K (kcal/mol): -1649.851055363
Atomization enthalpy at 298.15 K (kcal/mol): -1658.740347857
Atomization free energy at 298.15 K (kcal/mol): -1532.0632235