Molecule SMILES: CC12C3CC1COC23
Rotational constants A, B, C (GHz): 3.19032, 2.25204, 2.06667
Dipole moment mu (Debye): 1.7372
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 784.4065
Zero-point vibrational energy (Hartree): 0.155544
Internal energy at 0 K (Hartree): -347.778847
Internal energy at 298.15 K (Hartree): -347.77218
Enthalpy at 298.15 K (Hartree): -347.771236
Free energy at 298.15 K (Hartree): -347.809248
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1747.069142206
Atomization energy at 298.15 K (kcal/mol): -1758.8838816581
Atomization enthalpy at 298.15 K (kcal/mol): -1768.96042118
Atomization free energy at 298.15 K (kcal/mol): -1626.0182635431