Molecule SMILES: CC12CC3C1OC23
Rotational constants A, B, C (GHz): 4.26017, 3.42726, 2.4508
Dipole moment mu (Debye): 1.8455
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 600.469
Zero-point vibrational energy (Hartree): 0.124987
Internal energy at 0 K (Hartree): -308.427345
Internal energy at 298.15 K (Hartree): -308.421584
Enthalpy at 298.15 K (Hartree): -308.42064
Free energy at 298.15 K (Hartree): -308.456472
Heat capacity at 298.15 K (cal/mol K): 22.935
Atomization energy at 0 K (kcal/mol): -1430.68914455
Atomization energy at 298.15 K (kcal/mol): -1440.406121415
Atomization enthalpy at 298.15 K (kcal/mol): -1448.704300431
Atomization free energy at 298.15 K (kcal/mol): -1331.3368995981