Molecule SMILES: CC12CCC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.16826, 1.92813, 1.55558
Dipole moment mu (Debye): 1.6171
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 999.0293
Zero-point vibrational energy (Hartree): 0.184548
Internal energy at 0 K (Hartree): -387.106361
Internal energy at 298.15 K (Hartree): -387.098473
Enthalpy at 298.15 K (Hartree): -387.097529
Free energy at 298.15 K (Hartree): -387.1379
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -2048.3964539701
Atomization energy at 298.15 K (kcal/mol): -2062.1112906741
Atomization enthalpy at 298.15 K (kcal/mol): -2073.966190702
Atomization free energy at 298.15 K (kcal/mol): -1905.5616003721