Molecule SMILES: CC1(C)C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.07432, 1.8484, 1.56832
Dipole moment mu (Debye): 1.2924
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1013.0519
Zero-point vibrational energy (Hartree): 0.181811
Internal energy at 0 K (Hartree): -424.203588
Internal energy at 298.15 K (Hartree): -424.194719
Enthalpy at 298.15 K (Hartree): -424.193775
Free energy at 298.15 K (Hartree): -424.236266
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1972.7314187501
Atomization energy at 298.15 K (kcal/mol): -1985.8300416161
Atomization enthalpy at 298.15 K (kcal/mol): -1997.6849416441
Atomization free energy at 298.15 K (kcal/mol): -1830.3552742311