Molecule SMILES: OC12CC3C1CC23
Rotational constants A, B, C (GHz): 4.2257, 3.47868, 2.51903
Dipole moment mu (Debye): 1.3274
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 587.7217
Zero-point vibrational energy (Hartree): 0.125875
Internal energy at 0 K (Hartree): -308.44089
Internal energy at 298.15 K (Hartree): -308.435265
Enthalpy at 298.15 K (Hartree): -308.43432
Free energy at 298.15 K (Hartree): -308.46981
Heat capacity at 298.15 K (cal/mol K): 22.903
Atomization energy at 0 K (kcal/mol): -1439.188753955
Atomization energy at 298.15 K (kcal/mol): -1448.991072044
Atomization enthalpy at 298.15 K (kcal/mol): -1457.288623551
Atomization free energy at 298.15 K (kcal/mol): -1339.70661464