Molecule SMILES: CC12C3OC1(C)C=CC23
Rotational constants A, B, C (GHz): 2.15483, 2.1215, 1.62534
Dipole moment mu (Debye): 1.6444
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 954.7786
Zero-point vibrational energy (Hartree): 0.158447
Internal energy at 0 K (Hartree): -385.860525
Internal energy at 298.15 K (Hartree): -385.852581
Enthalpy at 298.15 K (Hartree): -385.851636
Free energy at 298.15 K (Hartree): -385.892244
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -1894.47477136
Atomization energy at 298.15 K (kcal/mol): -1906.377362072
Atomization enthalpy at 298.15 K (kcal/mol): -1917.045642581
Atomization free energy at 298.15 K (kcal/mol): -1765.123831154