Molecule SMILES: CC1OC2C3CC1C23O
Rotational constants A, B, C (GHz): 3.01201, 1.45659, 1.40719
Dipole moment mu (Debye): 1.0712
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1027.1042
Zero-point vibrational energy (Hartree): 0.159599
Internal energy at 0 K (Hartree): -422.992896
Internal energy at 298.15 K (Hartree): -422.985082
Enthalpy at 298.15 K (Hartree): -422.984138
Free energy at 298.15 K (Hartree): -423.024672
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1840.862912436
Atomization energy at 298.15 K (kcal/mol): -1852.8464518091
Atomization enthalpy at 298.15 K (kcal/mol): -1863.515359827
Atomization free energy at 298.15 K (kcal/mol): -1711.2917165711