Molecule SMILES: C1OC2CCCC=CC12
Rotational constants A, B, C (GHz): 2.28461, 1.82633, 1.4028
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1033.8036
Zero-point vibrational energy (Hartree): 0.185883
Internal energy at 0 K (Hartree): -387.078824
Internal energy at 298.15 K (Hartree): -387.071082
Enthalpy at 298.15 K (Hartree): -387.070138
Free energy at 298.15 K (Hartree): -387.110848
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -2031.116738637
Atomization energy at 298.15 K (kcal/mol): -2044.923191655
Atomization enthalpy at 298.15 K (kcal/mol): -2056.778091683
Atomization free energy at 298.15 K (kcal/mol): -1888.586226904