Molecule SMILES: CCCC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.38092, 0.80718, 0.75598
Dipole moment mu (Debye): 3.6152
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1576.1273
Zero-point vibrational energy (Hartree): 0.181556
Internal energy at 0 K (Hartree): -387.093693
Internal energy at 298.15 K (Hartree): -387.084462
Enthalpy at 298.15 K (Hartree): -387.083518
Free energy at 298.15 K (Hartree): -387.128259
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -2040.447169958
Atomization energy at 298.15 K (kcal/mol): -2053.3192620751
Atomization enthalpy at 298.15 K (kcal/mol): -2065.174162103
Atomization free energy at 298.15 K (kcal/mol): -1899.5117861031