Molecule SMILES: CC1OC1C1CCC1C
Rotational constants A, B, C (GHz): 2.98869, 1.04878, 0.86934
Dipole moment mu (Debye): 1.6669
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1437.5207
Zero-point vibrational energy (Hartree): 0.204909
Internal energy at 0 K (Hartree): -388.267384
Internal energy at 298.15 K (Hartree): -388.257671
Enthalpy at 298.15 K (Hartree): -388.256727
Free energy at 298.15 K (Hartree): -388.302566
Heat capacity at 298.15 K (cal/mol K): 36.351
Atomization energy at 0 K (kcal/mol): -2149.097215763
Atomization energy at 298.15 K (kcal/mol): -2163.44395403
Atomization enthalpy at 298.15 K (kcal/mol): -2176.484846068
Atomization free energy at 298.15 K (kcal/mol): -1995.17741568