Molecule SMILES: CC12CCC(O)(C1)C=C2
Rotational constants A, B, C (GHz): 3.00942, 1.45999, 1.36689
Dipole moment mu (Debye): 1.4697
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1061.9532
Zero-point vibrational energy (Hartree): 0.183441
Internal energy at 0 K (Hartree): -387.105921
Internal energy at 298.15 K (Hartree): -387.097771
Enthalpy at 298.15 K (Hartree): -387.096827
Free energy at 298.15 K (Hartree): -387.137653
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -2048.1203500101
Atomization energy at 298.15 K (kcal/mol): -2061.6707793561
Atomization enthalpy at 298.15 K (kcal/mol): -2073.525679384
Atomization free energy at 298.15 K (kcal/mol): -1905.4066056491