Molecule SMILES: CC1C2CC1C(CO)O2
Rotational constants A, B, C (GHz): 3.3107, 1.14488, 1.05938
Dipole moment mu (Debye): 2.8932
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1238.9325
Zero-point vibrational energy (Hartree): 0.18388
Internal energy at 0 K (Hartree): -424.199702
Internal energy at 298.15 K (Hartree): -424.19135
Enthalpy at 298.15 K (Hartree): -424.190406
Free energy at 298.15 K (Hartree): -424.232519
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -1970.2929187761
Atomization energy at 298.15 K (kcal/mol): -1983.7159637951
Atomization enthalpy at 298.15 K (kcal/mol): -1995.570863823
Atomization free energy at 298.15 K (kcal/mol): -1828.0039980081