Molecule SMILES: CCC1C2CC1C2OC
Rotational constants A, B, C (GHz): 2.72901, 1.08056, 0.90736
Dipole moment mu (Debye): 0.9444
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1426.5977
Zero-point vibrational energy (Hartree): 0.205578
Internal energy at 0 K (Hartree): -388.231954
Internal energy at 298.15 K (Hartree): -388.22257
Enthalpy at 298.15 K (Hartree): -388.221626
Free energy at 298.15 K (Hartree): -388.26656
Heat capacity at 298.15 K (cal/mol K): 35.376
Atomization energy at 0 K (kcal/mol): -2126.864571893
Atomization energy at 298.15 K (kcal/mol): -2141.4177606211
Atomization enthalpy at 298.15 K (kcal/mol): -2154.458652659
Atomization free energy at 298.15 K (kcal/mol): -1972.5833266261