Molecule SMILES: CC12OC3C1CC2C3O
Rotational constants A, B, C (GHz): 3.2103, 1.60487, 1.4019
Dipole moment mu (Debye): 0.4855
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 986.0436
Zero-point vibrational energy (Hartree): 0.16007
Internal energy at 0 K (Hartree): -422.986252
Internal energy at 298.15 K (Hartree): -422.978737
Enthalpy at 298.15 K (Hartree): -422.977793
Free energy at 298.15 K (Hartree): -423.017633
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1836.69374264
Atomization energy at 298.15 K (kcal/mol): -1848.8649072041
Atomization enthalpy at 298.15 K (kcal/mol): -1859.533815222
Atomization free energy at 298.15 K (kcal/mol): -1706.87468072