Molecule SMILES: CC1C2C(C)C1C21CO1
Rotational constants A, B, C (GHz): 2.92491, 1.35939, 1.06566
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1204.9134
Zero-point vibrational energy (Hartree): 0.181707
Internal energy at 0 K (Hartree): -387.006888
Internal energy at 298.15 K (Hartree): -386.998025
Enthalpy at 298.15 K (Hartree): -386.997081
Free energy at 298.15 K (Hartree): -387.040364
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1985.9762512131
Atomization energy at 298.15 K (kcal/mol): -1999.0792666421
Atomization enthalpy at 298.15 K (kcal/mol): -2010.93416667
Atomization free energy at 298.15 K (kcal/mol): -1844.3568825481