Molecule SMILES: CC1(C)CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.1542, 1.77425, 1.51527
Dipole moment mu (Debye): 1.2842
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1054.1308
Zero-point vibrational energy (Hartree): 0.206378
Internal energy at 0 K (Hartree): -388.290939
Internal energy at 298.15 K (Hartree): -388.282169
Enthalpy at 298.15 K (Hartree): -388.281225
Free energy at 298.15 K (Hartree): -388.323196
Heat capacity at 298.15 K (cal/mol K): 36.313
Atomization energy at 0 K (kcal/mol): -2163.878190258
Atomization energy at 298.15 K (kcal/mol): -2178.8166695121
Atomization enthalpy at 298.15 K (kcal/mol): -2191.85756155
Atomization free energy at 298.15 K (kcal/mol): -2008.1229263501