Molecule SMILES: C1C(CO1)(CC#N)O
Rotational constants A, B, C (GHz): 4.12925, 1.40851, 1.30969
Dipole moment mu (Debye): 1.9057
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 947.3683
Zero-point vibrational energy (Hartree): 0.118003
Internal energy at 0 K (Hartree): -399.786358
Internal energy at 298.15 K (Hartree): -399.778515
Enthalpy at 298.15 K (Hartree): -399.777571
Free energy at 298.15 K (Hartree): -399.81892
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1466.844958112
Atomization energy at 298.15 K (kcal/mol): -1475.2548337301
Atomization enthalpy at 298.15 K (kcal/mol): -1483.552385237
Atomization free energy at 298.15 K (kcal/mol): -1366.642438465