Molecule SMILES: CC1CN=C(CO)O1
Rotational constants A, B, C (GHz): 5.08108, 1.29999, 1.1243
Dipole moment mu (Debye): 3.3932
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1072.6959
Zero-point vibrational energy (Hartree): 0.142227
Internal energy at 0 K (Hartree): -401.021639
Internal energy at 298.15 K (Hartree): -401.013411
Enthalpy at 298.15 K (Hartree): -401.012466
Free energy at 298.15 K (Hartree): -401.054941
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1614.143283227
Atomization energy at 298.15 K (kcal/mol): -1624.0886733681
Atomization enthalpy at 298.15 K (kcal/mol): -1633.571589376
Atomization free energy at 298.15 K (kcal/mol): -1501.034158468