Molecule SMILES: C1OC1C1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.62662, 0.98901, 0.97604
Dipole moment mu (Debye): 1.8241
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 1261.0763
Zero-point vibrational energy (Hartree): 0.160116
Internal energy at 0 K (Hartree): -385.784494
Internal energy at 298.15 K (Hartree): -385.777308
Enthalpy at 298.15 K (Hartree): -385.776364
Free energy at 298.15 K (Hartree): -385.816555
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1846.764634581
Atomization energy at 298.15 K (kcal/mol): -1859.142877115
Atomization enthalpy at 298.15 K (kcal/mol): -1869.811785133
Atomization free energy at 298.15 K (kcal/mol): -1717.6283024531