Molecule SMILES: CC1CC2(CC2CO)C1
Rotational constants A, B, C (GHz): 2.68403, 1.04184, 0.8703
Dipole moment mu (Debye): 1.2115
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1452.4579
Zero-point vibrational energy (Hartree): 0.204684
Internal energy at 0 K (Hartree): -388.265523
Internal energy at 298.15 K (Hartree): -388.255626
Enthalpy at 298.15 K (Hartree): -388.254682
Free energy at 298.15 K (Hartree): -388.300876
Heat capacity at 298.15 K (cal/mol K): 37.214
Atomization energy at 0 K (kcal/mol): -2147.929421514
Atomization energy at 298.15 K (kcal/mol): -2162.1606981251
Atomization enthalpy at 298.15 K (kcal/mol): -2175.201590163
Atomization free energy at 298.15 K (kcal/mol): -1994.1169254701