Molecule SMILES: CC1(C)CC2(CO)OC12
Rotational constants A, B, C (GHz): 3.46336, 1.04946, 0.98057
Dipole moment mu (Debye): 1.8582
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1316.3337
Zero-point vibrational energy (Hartree): 0.180319
Internal energy at 0 K (Hartree): -424.194238
Internal energy at 298.15 K (Hartree): -424.184683
Enthalpy at 298.15 K (Hartree): -424.183739
Free energy at 298.15 K (Hartree): -424.228346
Heat capacity at 298.15 K (cal/mol K): 36.427
Atomization energy at 0 K (kcal/mol): -1966.8642096001
Atomization energy at 298.15 K (kcal/mol): -1979.5323612921
Atomization enthalpy at 298.15 K (kcal/mol): -1991.3872613201
Atomization free energy at 298.15 K (kcal/mol): -1825.3854029511