Molecule SMILES: CC1(CC1CO)C1CO1
Rotational constants A, B, C (GHz): 3.16894, 0.96496, 0.84093
Dipole moment mu (Debye): 2.8283
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1431.6337
Zero-point vibrational energy (Hartree): 0.180529
Internal energy at 0 K (Hartree): -424.183095
Internal energy at 298.15 K (Hartree): -424.17319
Enthalpy at 298.15 K (Hartree): -424.172246
Free energy at 298.15 K (Hartree): -424.218144
Heat capacity at 298.15 K (cal/mol K): 36.288
Atomization energy at 0 K (kcal/mol): -1959.8718768131
Atomization energy at 298.15 K (kcal/mol): -1972.320400355
Atomization enthalpy at 298.15 K (kcal/mol): -1984.175300383
Atomization free energy at 298.15 K (kcal/mol): -1818.9835561331