Molecule SMILES: CC1C2CC2C1C1CO1
Rotational constants A, B, C (GHz): 2.79527, 1.27644, 1.02292
Dipole moment mu (Debye): 1.8882
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1234.8257
Zero-point vibrational energy (Hartree): 0.182678
Internal energy at 0 K (Hartree): -387.035564
Internal energy at 298.15 K (Hartree): -387.027002
Enthalpy at 298.15 K (Hartree): -387.026058
Free energy at 298.15 K (Hartree): -387.069003
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -2003.9706992971
Atomization energy at 298.15 K (kcal/mol): -2017.2625949351
Atomization enthalpy at 298.15 K (kcal/mol): -2029.117494963
Atomization free energy at 298.15 K (kcal/mol): -1862.3281127991