Molecule SMILES: CC1(CC#N)OC1CO
Rotational constants A, B, C (GHz): 4.54447, 0.79255, 0.7534
Dipole moment mu (Debye): 3.4958
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1503.8032
Zero-point vibrational energy (Hartree): 0.145218
Internal energy at 0 K (Hartree): -439.078091
Internal energy at 298.15 K (Hartree): -439.068243
Enthalpy at 298.15 K (Hartree): -439.067298
Free energy at 298.15 K (Hartree): -439.113597
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -1745.719370347
Atomization energy at 298.15 K (kcal/mol): -1755.537376161
Atomization enthalpy at 298.15 K (kcal/mol): -1765.612660665
Atomization free energy at 298.15 K (kcal/mol): -1624.8661570191