Molecule SMILES: C(C1CO1)C1=CN=CO1
Rotational constants A, B, C (GHz): 5.0019, 0.90473, 0.86797
Dipole moment mu (Debye): 3.1466
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1332.0337
Zero-point vibrational energy (Hartree): 0.125204
Internal energy at 0 K (Hartree): -437.890182
Internal energy at 298.15 K (Hartree): -437.882465
Enthalpy at 298.15 K (Hartree): -437.88152
Free energy at 298.15 K (Hartree): -437.924045
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1628.1474015801
Atomization energy at 298.15 K (kcal/mol): -1637.5255235851
Atomization enthalpy at 298.15 K (kcal/mol): -1646.414816079
Atomization free energy at 298.15 K (kcal/mol): -1519.634152737