Molecule SMILES: CC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.70902, 1.85214, 1.66307
Dipole moment mu (Debye): 1.3956
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 884.742
Zero-point vibrational energy (Hartree): 0.179527
Internal energy at 0 K (Hartree): -348.996132
Internal energy at 298.15 K (Hartree): -348.989029
Enthalpy at 298.15 K (Hartree): -348.988085
Free energy at 298.15 K (Hartree): -349.026984
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1883.074815357
Atomization energy at 298.15 K (kcal/mol): -1896.3930663731
Atomization enthalpy at 298.15 K (kcal/mol): -1907.655597905
Atomization free energy at 298.15 K (kcal/mol): -1748.9359814811