Molecule SMILES: CC1(C)C2OCC=CC12
Rotational constants A, B, C (GHz): 3.04313, 1.34413, 1.24389
Dipole moment mu (Debye): 1.1054
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1137.114
Zero-point vibrational energy (Hartree): 0.182395
Internal energy at 0 K (Hartree): -387.084449
Internal energy at 298.15 K (Hartree): -387.075672
Enthalpy at 298.15 K (Hartree): -387.074727
Free energy at 298.15 K (Hartree): -387.117308
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -2034.6464767621
Atomization energy at 298.15 K (kcal/mol): -2047.8034579651
Atomization enthalpy at 298.15 K (kcal/mol): -2059.657730484
Atomization free energy at 298.15 K (kcal/mol): -1892.639935044