Molecule SMILES: CC1(C)CC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.33919, 1.16885, 1.08019
Dipole moment mu (Debye): 1.4568
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1229.16
Zero-point vibrational energy (Hartree): 0.180841
Internal energy at 0 K (Hartree): -424.200291
Internal energy at 298.15 K (Hartree): -424.19112
Enthalpy at 298.15 K (Hartree): -424.190176
Free energy at 298.15 K (Hartree): -424.234053
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1970.6625215771
Atomization energy at 298.15 K (kcal/mol): -1983.5716367251
Atomization enthalpy at 298.15 K (kcal/mol): -1995.4265367531
Atomization free energy at 298.15 K (kcal/mol): -1828.9665968141