Molecule SMILES: CC1(CC2(C1)CC2)CO
Rotational constants A, B, C (GHz): 2.97262, 1.08129, 0.95438
Dipole moment mu (Debye): 1.4688
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1357.1839
Zero-point vibrational energy (Hartree): 0.204529
Internal energy at 0 K (Hartree): -388.266229
Internal energy at 298.15 K (Hartree): -388.256528
Enthalpy at 298.15 K (Hartree): -388.255584
Free energy at 298.15 K (Hartree): -388.300601
Heat capacity at 298.15 K (cal/mol K): 37.591
Atomization energy at 0 K (kcal/mol): -2148.3724428681
Atomization energy at 298.15 K (kcal/mol): -2162.726711243
Atomization enthalpy at 298.15 K (kcal/mol): -2175.767603281
Atomization free energy at 298.15 K (kcal/mol): -1993.944360495