Molecule SMILES: CC1C2CCC1C(O)C2
Rotational constants A, B, C (GHz): 2.40009, 1.53262, 1.35941
Dipole moment mu (Debye): 1.2611
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1107.7256
Zero-point vibrational energy (Hartree): 0.20861
Internal energy at 0 K (Hartree): -388.317091
Internal energy at 298.15 K (Hartree): -388.308758
Enthalpy at 298.15 K (Hartree): -388.307814
Free energy at 298.15 K (Hartree): -388.349371
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -2180.2888056261
Atomization energy at 298.15 K (kcal/mol): -2195.5015063131
Atomization enthalpy at 298.15 K (kcal/mol): -2208.542398351
Atomization free energy at 298.15 K (kcal/mol): -2024.5479744251