Molecule SMILES: OC12CCC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.60331, 1.49049, 1.23321
Dipole moment mu (Debye): 3.8923
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1044.7068
Zero-point vibrational energy (Hartree): 0.122738
Internal energy at 0 K (Hartree): -437.861665
Internal energy at 298.15 K (Hartree): -437.853039
Enthalpy at 298.15 K (Hartree): -437.852095
Free energy at 298.15 K (Hartree): -437.894596
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1610.2527274271
Atomization energy at 298.15 K (kcal/mol): -1619.0604437511
Atomization enthalpy at 298.15 K (kcal/mol): -1627.950363754
Atomization free energy at 298.15 K (kcal/mol): -1501.154640196