Molecule SMILES: COC1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.66457, 1.45265, 1.12101
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1144.767
Zero-point vibrational energy (Hartree): 0.158564
Internal energy at 0 K (Hartree): -423.002691
Internal energy at 298.15 K (Hartree): -422.994032
Enthalpy at 298.15 K (Hartree): -422.993088
Free energy at 298.15 K (Hartree): -423.036549
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1847.0093630911
Atomization energy at 298.15 K (kcal/mol): -1858.462657359
Atomization enthalpy at 298.15 K (kcal/mol): -1869.131565377
Atomization free energy at 298.15 K (kcal/mol): -1718.744640964