Molecule SMILES: CC1(C2(CC2)CO1)C
Rotational constants A, B, C (GHz): 2.82843, 1.88765, 1.72135
Dipole moment mu (Debye): 1.6414
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 915.3005
Zero-point vibrational energy (Hartree): 0.175397
Internal energy at 0 K (Hartree): -348.982038
Internal energy at 298.15 K (Hartree): -348.973552
Enthalpy at 298.15 K (Hartree): -348.972608
Free energy at 298.15 K (Hartree): -349.014478
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1874.230703511
Atomization energy at 298.15 K (kcal/mol): -1886.68110958
Atomization enthalpy at 298.15 K (kcal/mol): -1897.943641112
Atomization free energy at 298.15 K (kcal/mol): -1741.088353927