Molecule SMILES: OC1CC11C2C3CC2C13
Rotational constants A, B, C (GHz): 4.26114, 1.21784, 1.11387
Dipole moment mu (Debye): 1.5372
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1135.6389
Zero-point vibrational energy (Hartree): 0.159352
Internal energy at 0 K (Hartree): -385.78253
Internal energy at 298.15 K (Hartree): -385.775055
Enthalpy at 298.15 K (Hartree): -385.774111
Free energy at 298.15 K (Hartree): -385.814295
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1845.5322069051
Atomization energy at 298.15 K (kcal/mol): -1857.7290993381
Atomization enthalpy at 298.15 K (kcal/mol): -1868.398007356
Atomization free energy at 298.15 K (kcal/mol): -1716.2101321131