Molecule SMILES: CCCC12CC(C)C1O2
Rotational constants A, B, C (GHz): 4.78583, 0.78424, 0.75681
Dipole moment mu (Debye): 1.7008
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1653.1758
Zero-point vibrational energy (Hartree): 0.204226
Internal energy at 0 K (Hartree): -388.270406
Internal energy at 298.15 K (Hartree): -388.260533
Enthalpy at 298.15 K (Hartree): -388.259589
Free energy at 298.15 K (Hartree): -388.305475
Heat capacity at 298.15 K (cal/mol K): 36.863
Atomization energy at 0 K (kcal/mol): -2150.993547961
Atomization energy at 298.15 K (kcal/mol): -2165.2398847881
Atomization enthalpy at 298.15 K (kcal/mol): -2178.280776826
Atomization free energy at 298.15 K (kcal/mol): -1997.0028393611