Molecule SMILES: C1CC11CC=CC11CO1
Rotational constants A, B, C (GHz): 2.16988, 2.07489, 1.27058
Dipole moment mu (Debye): 1.8611
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1031.3347
Zero-point vibrational energy (Hartree): 0.159841
Internal energy at 0 K (Hartree): -385.867237
Internal energy at 298.15 K (Hartree): -385.859567
Enthalpy at 298.15 K (Hartree): -385.858623
Free energy at 298.15 K (Hartree): -385.899586
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1898.6866117681
Atomization energy at 298.15 K (kcal/mol): -1910.7611399461
Atomization enthalpy at 298.15 K (kcal/mol): -1921.430047964
Atomization free energy at 298.15 K (kcal/mol): -1769.7310022321