Molecule SMILES: CCC(C=O)C1CC1C
Rotational constants A, B, C (GHz): 2.18011, 1.13189, 0.85077
Dipole moment mu (Debye): 2.5989
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1471.866
Zero-point vibrational energy (Hartree): 0.203164
Internal energy at 0 K (Hartree): -388.295766
Internal energy at 298.15 K (Hartree): -388.284996
Enthalpy at 298.15 K (Hartree): -388.284051
Free energy at 298.15 K (Hartree): -388.332529
Heat capacity at 298.15 K (cal/mol K): 38.486
Atomization energy at 0 K (kcal/mol): -2166.9071762011
Atomization energy at 298.15 K (kcal/mol): -2180.590637455
Atomization enthalpy at 298.15 K (kcal/mol): -2193.630901984
Atomization free energy at 298.15 K (kcal/mol): -2013.9794678471