Molecule SMILES: CC1(O)C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.31246, 1.60813, 1.28585
Dipole moment mu (Debye): 3.9561
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1022.4621
Zero-point vibrational energy (Hartree): 0.122273
Internal energy at 0 K (Hartree): -437.856496
Internal energy at 298.15 K (Hartree): -437.848061
Enthalpy at 298.15 K (Hartree): -437.847116
Free energy at 298.15 K (Hartree): -437.889283
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1607.0091334061
Atomization energy at 298.15 K (kcal/mol): -1615.936703949
Atomization enthalpy at 298.15 K (kcal/mol): -1624.825996443
Atomization free energy at 298.15 K (kcal/mol): -1497.820684879