Molecule SMILES: C1OCC1C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.81104, 1.12747, 1.07312
Dipole moment mu (Debye): 1.8042
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1212.0934
Zero-point vibrational energy (Hartree): 0.184318
Internal energy at 0 K (Hartree): -387.016334
Internal energy at 298.15 K (Hartree): -387.00847
Enthalpy at 298.15 K (Hartree): -387.007526
Free energy at 298.15 K (Hartree): -387.04984
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1991.903701227
Atomization energy at 298.15 K (kcal/mol): -2005.6335981471
Atomization enthalpy at 298.15 K (kcal/mol): -2017.488498175
Atomization free energy at 298.15 K (kcal/mol): -1850.3031578321