Molecule SMILES: CC1C2CC2CC2OC12
Rotational constants A, B, C (GHz): 2.32837, 1.90226, 1.31501
Dipole moment mu (Debye): 1.8157
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1049.2217
Zero-point vibrational energy (Hartree): 0.184672
Internal energy at 0 K (Hartree): -387.080141
Internal energy at 298.15 K (Hartree): -387.072318
Enthalpy at 298.15 K (Hartree): -387.071374
Free energy at 298.15 K (Hartree): -387.112029
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -2031.9431679901
Atomization energy at 298.15 K (kcal/mol): -2045.6987927791
Atomization enthalpy at 298.15 K (kcal/mol): -2057.553692807
Atomization free energy at 298.15 K (kcal/mol): -1889.3273150331