Molecule SMILES: CC1OC2C1C21CCC1
Rotational constants A, B, C (GHz): 4.44823, 1.05288, 1.0175
Dipole moment mu (Debye): 1.5299
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1283.9125
Zero-point vibrational energy (Hartree): 0.182417
Internal energy at 0 K (Hartree): -387.039242
Internal energy at 298.15 K (Hartree): -387.03084
Enthalpy at 298.15 K (Hartree): -387.029896
Free energy at 298.15 K (Hartree): -387.072223
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -2006.2786773991
Atomization energy at 298.15 K (kcal/mol): -2019.670974477
Atomization enthalpy at 298.15 K (kcal/mol): -2031.525874505
Atomization free energy at 298.15 K (kcal/mol): -1864.348691779