Molecule SMILES: CC1CCC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.20453, 1.41159, 1.14413
Dipole moment mu (Debye): 3.6153
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1189.4592
Zero-point vibrational energy (Hartree): 0.183354
Internal energy at 0 K (Hartree): -387.105991
Internal energy at 298.15 K (Hartree): -387.09731
Enthalpy at 298.15 K (Hartree): -387.096365
Free energy at 298.15 K (Hartree): -387.139457
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -2048.1642756401
Atomization energy at 298.15 K (kcal/mol): -2061.3814977071
Atomization enthalpy at 298.15 K (kcal/mol): -2073.235770226
Atomization free energy at 298.15 K (kcal/mol): -1906.5386318851