Molecule SMILES: CC1OC2(CC12)C1CO1
Rotational constants A, B, C (GHz): 4.73157, 1.02987, 0.96865
Dipole moment mu (Debye): 0.7097
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1272.7562
Zero-point vibrational energy (Hartree): 0.158064
Internal energy at 0 K (Hartree): -422.962396
Internal energy at 298.15 K (Hartree): -422.953992
Enthalpy at 298.15 K (Hartree): -422.953048
Free energy at 298.15 K (Hartree): -422.995663
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1821.7238879361
Atomization energy at 298.15 K (kcal/mol): -1833.3371969991
Atomization enthalpy at 298.15 K (kcal/mol): -1844.006105017
Atomization free energy at 298.15 K (kcal/mol): -1693.08830799