Molecule SMILES: CCC12CC1(C)CC2O
Rotational constants A, B, C (GHz): 2.03781, 1.47715, 1.08263
Dipole moment mu (Debye): 1.6234
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1264.8039
Zero-point vibrational energy (Hartree): 0.20429
Internal energy at 0 K (Hartree): -388.273662
Internal energy at 298.15 K (Hartree): -388.26367
Enthalpy at 298.15 K (Hartree): -388.262725
Free energy at 298.15 K (Hartree): -388.308294
Heat capacity at 298.15 K (cal/mol K): 38.07
Atomization energy at 0 K (kcal/mol): -2153.0367172651
Atomization energy at 298.15 K (kcal/mol): -2167.2083805211
Atomization enthalpy at 298.15 K (kcal/mol): -2180.24864505
Atomization free energy at 298.15 K (kcal/mol): -1998.7717872321