Molecule SMILES: CC12C3CC1CC23CO
Rotational constants A, B, C (GHz): 2.50405, 1.41801, 1.18657
Dipole moment mu (Debye): 1.6317
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1158.957
Zero-point vibrational energy (Hartree): 0.182581
Internal energy at 0 K (Hartree): -387.041274
Internal energy at 298.15 K (Hartree): -387.032449
Enthalpy at 298.15 K (Hartree): -387.031505
Free energy at 298.15 K (Hartree): -387.074724
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -2007.5537756871
Atomization energy at 298.15 K (kcal/mol): -2020.6806364581
Atomization enthalpy at 298.15 K (kcal/mol): -2032.535536486
Atomization free energy at 298.15 K (kcal/mol): -1865.9180917881