Molecule SMILES: CC1C2C(=O)C1C21CC1
Rotational constants A, B, C (GHz): 2.74615, 1.51389, 1.13572
Dipole moment mu (Debye): 3.0114
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1124.832
Zero-point vibrational energy (Hartree): 0.158583
Internal energy at 0 K (Hartree): -385.840266
Internal energy at 298.15 K (Hartree): -385.832147
Enthalpy at 298.15 K (Hartree): -385.831203
Free energy at 298.15 K (Hartree): -385.872601
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1881.762066529
Atomization energy at 298.15 K (kcal/mol): -1893.5548431661
Atomization enthalpy at 298.15 K (kcal/mol): -1904.223751184
Atomization free energy at 298.15 K (kcal/mol): -1752.797671867