Molecule SMILES: CC1C(O)C2CC2C1O
Rotational constants A, B, C (GHz): 2.36257, 1.67368, 1.38994
Dipole moment mu (Debye): 2.3738
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1048.6308
Zero-point vibrational energy (Hartree): 0.183615
Internal energy at 0 K (Hartree): -424.218907
Internal energy at 298.15 K (Hartree): -424.210398
Enthalpy at 298.15 K (Hartree): -424.209453
Free energy at 298.15 K (Hartree): -424.251319
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1982.3442291211
Atomization energy at 298.15 K (kcal/mol): -1995.668755227
Atomization enthalpy at 298.15 K (kcal/mol): -2007.523027746
Atomization free energy at 298.15 K (kcal/mol): -1839.8011672081