Molecule SMILES: CC1OCC11CC=CC1
Rotational constants A, B, C (GHz): 3.02357, 1.28075, 1.16065
Dipole moment mu (Debye): 1.7473
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1168.0907
Zero-point vibrational energy (Hartree): 0.183107
Internal energy at 0 K (Hartree): -387.087299
Internal energy at 298.15 K (Hartree): -387.078854
Enthalpy at 298.15 K (Hartree): -387.07791
Free energy at 298.15 K (Hartree): -387.12074
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -2036.434877412
Atomization energy at 298.15 K (kcal/mol): -2049.800191603
Atomization enthalpy at 298.15 K (kcal/mol): -2061.655091631
Atomization free energy at 298.15 K (kcal/mol): -1894.793545932