Molecule SMILES: CC1C(O)CCC11CC1
Rotational constants A, B, C (GHz): 2.67782, 1.30177, 1.12936
Dipole moment mu (Debye): 1.3737
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1214.757
Zero-point vibrational energy (Hartree): 0.206261
Internal energy at 0 K (Hartree): -388.292598
Internal energy at 298.15 K (Hartree): -388.283254
Enthalpy at 298.15 K (Hartree): -388.282309
Free energy at 298.15 K (Hartree): -388.326413
Heat capacity at 298.15 K (cal/mol K): 36.45
Atomization energy at 0 K (kcal/mol): -2164.919227689
Atomization energy at 298.15 K (kcal/mol): -2179.497516777
Atomization enthalpy at 298.15 K (kcal/mol): -2192.537781306
Atomization free energy at 298.15 K (kcal/mol): -2010.141622803