Molecule SMILES: CC(=O)C1CC2CC1C2
Rotational constants A, B, C (GHz): 3.37747, 1.25368, 1.12074
Dipole moment mu (Debye): 2.5261
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1180.207
Zero-point vibrational energy (Hartree): 0.183676
Internal energy at 0 K (Hartree): -387.105298
Internal energy at 298.15 K (Hartree): -387.096992
Enthalpy at 298.15 K (Hartree): -387.096048
Free energy at 298.15 K (Hartree): -387.138734
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -2047.7294119031
Atomization energy at 298.15 K (kcal/mol): -2061.181949845
Atomization enthalpy at 298.15 K (kcal/mol): -2073.036849873
Atomization free energy at 298.15 K (kcal/mol): -1906.084942878