Molecule SMILES: CC1(C)C2(C)CCC12O
Rotational constants A, B, C (GHz): 1.80872, 1.59191, 1.56172
Dipole moment mu (Debye): 1.0667
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1130.1758
Zero-point vibrational energy (Hartree): 0.203625
Internal energy at 0 K (Hartree): -388.270921
Internal energy at 298.15 K (Hartree): -388.260781
Enthalpy at 298.15 K (Hartree): -388.259837
Free energy at 298.15 K (Hartree): -388.304719
Heat capacity at 298.15 K (cal/mol K): 39.246
Atomization energy at 0 K (kcal/mol): -2151.3167150961
Atomization energy at 298.15 K (kcal/mol): -2165.3955070201
Atomization enthalpy at 298.15 K (kcal/mol): -2178.436399058
Atomization free energy at 298.15 K (kcal/mol): -1996.528442557