Molecule SMILES: OC1C2(O)CCC12C#N
Rotational constants A, B, C (GHz): 2.20108, 1.42316, 1.30755
Dipole moment mu (Debye): 3.4057
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1065.1439
Zero-point vibrational energy (Hartree): 0.123733
Internal energy at 0 K (Hartree): -437.86605
Internal energy at 298.15 K (Hartree): -437.857609
Enthalpy at 298.15 K (Hartree): -437.856665
Free energy at 298.15 K (Hartree): -437.898827
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1613.004354392
Atomization energy at 298.15 K (kcal/mol): -1621.928159881
Atomization enthalpy at 298.15 K (kcal/mol): -1630.818079884
Atomization free energy at 298.15 K (kcal/mol): -1503.809630775