Molecule SMILES: CC12C3CC1C=CC23O
Rotational constants A, B, C (GHz): 2.3195, 1.94403, 1.57271
Dipole moment mu (Debye): 1.203
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 960.8431
Zero-point vibrational energy (Hartree): 0.159521
Internal energy at 0 K (Hartree): -385.862175
Internal energy at 298.15 K (Hartree): -385.854369
Enthalpy at 298.15 K (Hartree): -385.853425
Free energy at 298.15 K (Hartree): -385.893706
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1895.51016121
Atomization energy at 298.15 K (kcal/mol): -1907.4993481641
Atomization enthalpy at 298.15 K (kcal/mol): -1918.168256182
Atomization free energy at 298.15 K (kcal/mol): -1766.0412493121