Molecule SMILES: CCC12CC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.17137, 1.46496, 1.0441
Dipole moment mu (Debye): 2.8618
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1238.0209
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -387.087955
Internal energy at 298.15 K (Hartree): -387.07868
Enthalpy at 298.15 K (Hartree): -387.077736
Free energy at 298.15 K (Hartree): -387.122127
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -2036.8465233161
Atomization energy at 298.15 K (kcal/mol): -2049.6910050371
Atomization enthalpy at 298.15 K (kcal/mol): -2061.545905065
Atomization free energy at 298.15 K (kcal/mol): -1895.6639009151