Molecule SMILES: OC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.81089, 3.02856, 2.58943
Dipole moment mu (Debye): 1.0451
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 586.1417
Zero-point vibrational energy (Hartree): 0.125797
Internal energy at 0 K (Hartree): -308.462932
Internal energy at 298.15 K (Hartree): -308.457154
Enthalpy at 298.15 K (Hartree): -308.456209
Free energy at 298.15 K (Hartree): -308.492031
Heat capacity at 298.15 K (cal/mol K): 23.363
Atomization energy at 0 K (kcal/mol): -1453.020307333
Atomization energy at 298.15 K (kcal/mol): -1462.726616545
Atomization enthalpy at 298.15 K (kcal/mol): -1471.024168052
Atomization free energy at 298.15 K (kcal/mol): -1353.650492129