Molecule SMILES: CC12CC3C1COC23
Rotational constants A, B, C (GHz): 3.24161, 2.43117, 1.96556
Dipole moment mu (Debye): 1.4978
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0993
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 776.6323
Zero-point vibrational energy (Hartree): 0.155431
Internal energy at 0 K (Hartree): -347.767619
Internal energy at 298.15 K (Hartree): -347.761095
Enthalpy at 298.15 K (Hartree): -347.760151
Free energy at 298.15 K (Hartree): -347.797871
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1740.0234711541
Atomization energy at 298.15 K (kcal/mol): -1751.9279443931
Atomization enthalpy at 298.15 K (kcal/mol): -1762.004483915
Atomization free energy at 298.15 K (kcal/mol): -1618.87909365