Molecule SMILES: O=CC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 3.9042, 1.36925, 1.28102
Dipole moment mu (Debye): 2.605
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1034.3323
Zero-point vibrational energy (Hartree): 0.161445
Internal energy at 0 K (Hartree): -385.864335
Internal energy at 298.15 K (Hartree): -385.857394
Enthalpy at 298.15 K (Hartree): -385.85645
Free energy at 298.15 K (Hartree): -385.895892
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1896.86558065
Atomization energy at 298.15 K (kcal/mol): -1909.397562889
Atomization enthalpy at 298.15 K (kcal/mol): -1920.066470907
Atomization free energy at 298.15 K (kcal/mol): -1767.4129839861