Molecule SMILES: CC1C2C3CC1C23O
Rotational constants A, B, C (GHz): 3.94066, 1.8298, 1.63723
Dipole moment mu (Debye): 1.1866
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 863.7455
Zero-point vibrational energy (Hartree): 0.154311
Internal energy at 0 K (Hartree): -347.748141
Internal energy at 298.15 K (Hartree): -347.741007
Enthalpy at 298.15 K (Hartree): -347.740063
Free energy at 298.15 K (Hartree): -347.778937
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1727.800850852
Atomization energy at 298.15 K (kcal/mol): -1739.3225436011
Atomization enthalpy at 298.15 K (kcal/mol): -1749.399083123
Atomization free energy at 298.15 K (kcal/mol): -1606.997838244