Molecule SMILES: OC(C#N)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.19881, 1.13461, 0.98022
Dipole moment mu (Debye): 2.592
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1194.8576
Zero-point vibrational energy (Hartree): 0.123638
Internal energy at 0 K (Hartree): -437.807395
Internal energy at 298.15 K (Hartree): -437.799332
Enthalpy at 298.15 K (Hartree): -437.798388
Free energy at 298.15 K (Hartree): -437.840817
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1576.197813997
Atomization energy at 298.15 K (kcal/mol): -1585.3588178881
Atomization enthalpy at 298.15 K (kcal/mol): -1594.248737891
Atomization free energy at 298.15 K (kcal/mol): -1467.4078336851