Molecule SMILES: OC1CC2CC1COC2
Rotational constants A, B, C (GHz): 2.25598, 1.86888, 1.63676
Dipole moment mu (Debye): 2.3158
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 968.5292
Zero-point vibrational energy (Hartree): 0.186999
Internal energy at 0 K (Hartree): -424.244617
Internal energy at 298.15 K (Hartree): -424.237427
Enthalpy at 298.15 K (Hartree): -424.236483
Free energy at 298.15 K (Hartree): -424.275819
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1998.4774855111
Atomization energy at 298.15 K (kcal/mol): -2012.6296959881
Atomization enthalpy at 298.15 K (kcal/mol): -2024.484596016
Atomization free energy at 298.15 K (kcal/mol): -1855.175137708