Molecule SMILES: O=CC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.36331, 1.4125, 1.22724
Dipole moment mu (Debye): 3.1096
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1056.1071
Zero-point vibrational energy (Hartree): 0.161562
Internal energy at 0 K (Hartree): -385.862004
Internal energy at 298.15 K (Hartree): -385.855046
Enthalpy at 298.15 K (Hartree): -385.854102
Free energy at 298.15 K (Hartree): -385.89378
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1895.4028571711
Atomization energy at 298.15 K (kcal/mol): -1907.924171757
Atomization enthalpy at 298.15 K (kcal/mol): -1918.593079775
Atomization free energy at 298.15 K (kcal/mol): -1766.0876849781