Molecule SMILES: OC1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.95338, 2.26687, 1.61945
Dipole moment mu (Debye): 1.9811
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 822.0333
Zero-point vibrational energy (Hartree): 0.13028
Internal energy at 0 K (Hartree): -383.724265
Internal energy at 298.15 K (Hartree): -383.716895
Enthalpy at 298.15 K (Hartree): -383.715951
Free energy at 298.15 K (Hartree): -383.756131
Heat capacity at 298.15 K (cal/mol K): 27.321
Atomization energy at 0 K (kcal/mol): -1576.4852131191
Atomization energy at 298.15 K (kcal/mol): -1586.081080747
Atomization enthalpy at 298.15 K (kcal/mol): -1594.971628259
Atomization free energy at 298.15 K (kcal/mol): -1469.4685732411