Molecule SMILES: CC1CC2(O)C=CCC12
Rotational constants A, B, C (GHz): 2.24428, 1.77834, 1.3148
Dipole moment mu (Debye): 1.1774
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1071.1044
Zero-point vibrational energy (Hartree): 0.182811
Internal energy at 0 K (Hartree): -387.094167
Internal energy at 298.15 K (Hartree): -387.085614
Enthalpy at 298.15 K (Hartree): -387.08467
Free energy at 298.15 K (Hartree): -387.126887
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -2040.7446092241
Atomization energy at 298.15 K (kcal/mol): -2054.0421524431
Atomization enthalpy at 298.15 K (kcal/mol): -2065.897052471
Atomization free energy at 298.15 K (kcal/mol): -1898.6508437551