Molecule SMILES: CC1OC1C1=CN=CO1
Rotational constants A, B, C (GHz): 3.9923, 1.15362, 1.0079
Dipole moment mu (Debye): 1.994
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1174.7287
Zero-point vibrational energy (Hartree): 0.124804
Internal energy at 0 K (Hartree): -437.895566
Internal energy at 298.15 K (Hartree): -437.887774
Enthalpy at 298.15 K (Hartree): -437.88683
Free energy at 298.15 K (Hartree): -437.928665
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1631.525910036
Atomization energy at 298.15 K (kcal/mol): -1640.8569688661
Atomization enthalpy at 298.15 K (kcal/mol): -1649.746888869
Atomization free energy at 298.15 K (kcal/mol): -1522.5332443171