Molecule SMILES: CC1OC2CC12C
Rotational constants A, B, C (GHz): 3.73448, 2.69226, 2.09274
Dipole moment mu (Debye): 1.7765
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 713.9123
Zero-point vibrational energy (Hartree): 0.147355
Internal energy at 0 K (Hartree): -309.684472
Internal energy at 298.15 K (Hartree): -309.677318
Enthalpy at 298.15 K (Hartree): -309.676374
Free energy at 298.15 K (Hartree): -309.715074
Heat capacity at 298.15 K (cal/mol K): 27.155
Atomization energy at 0 K (kcal/mol): -1591.6960312791
Atomization energy at 298.15 K (kcal/mol): -1602.315993595
Atomization enthalpy at 298.15 K (kcal/mol): -1611.800164621
Atomization free energy at 298.15 K (kcal/mol): -1479.89840033