Molecule SMILES: C1CC11C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.06406, 1.85504, 1.5074
Dipole moment mu (Debye): 1.5848
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 932.3824
Zero-point vibrational energy (Hartree): 0.161622
Internal energy at 0 K (Hartree): -385.827495
Internal energy at 298.15 K (Hartree): -385.820968
Enthalpy at 298.15 K (Hartree): -385.820024
Free energy at 298.15 K (Hartree): -385.858045
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1873.7481490901
Atomization energy at 298.15 K (kcal/mol): -1886.5399200551
Atomization enthalpy at 298.15 K (kcal/mol): -1897.208828073
Atomization free energy at 298.15 K (kcal/mol): -1743.6636508631