Molecule SMILES: CC1C2CC(CO)OC12
Rotational constants A, B, C (GHz): 3.00836, 1.13468, 1.07272
Dipole moment mu (Debye): 2.4987
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1244.7896
Zero-point vibrational energy (Hartree): 0.183128
Internal energy at 0 K (Hartree): -424.213197
Internal energy at 298.15 K (Hartree): -424.204331
Enthalpy at 298.15 K (Hartree): -424.203387
Free energy at 298.15 K (Hartree): -424.246943
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1978.7611527311
Atomization energy at 298.15 K (kcal/mol): -1991.8616581241
Atomization enthalpy at 298.15 K (kcal/mol): -2003.7165581521
Atomization free energy at 298.15 K (kcal/mol): -1837.0551878241