Molecule SMILES: CC12OC3(C)C4C1C2C34
Rotational constants A, B, C (GHz): 3.35147, 1.71062, 1.37989
Dipole moment mu (Debye): 0.9554
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 992.7058
Zero-point vibrational energy (Hartree): 0.159092
Internal energy at 0 K (Hartree): -385.848377
Internal energy at 298.15 K (Hartree): -385.840868
Enthalpy at 298.15 K (Hartree): -385.839924
Free energy at 298.15 K (Hartree): -385.879703
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1886.8517920281
Atomization energy at 298.15 K (kcal/mol): -1899.027349155
Atomization enthalpy at 298.15 K (kcal/mol): -1909.696257173
Atomization free energy at 298.15 K (kcal/mol): -1757.254240785