Molecule SMILES: C1CC1C=O
Rotational constants A, B, C (GHz): 16.01056, 3.17029, 3.01951
Dipole moment mu (Debye): 3.147
Isotropic polarizability alpha (Bohr^3): 44.1
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 436.2586
Zero-point vibrational energy (Hartree): 0.090683
Internal energy at 0 K (Hartree): -231.145151
Internal energy at 298.15 K (Hartree): -231.140101
Enthalpy at 298.15 K (Hartree): -231.139157
Free energy at 298.15 K (Hartree): -231.173071
Heat capacity at 298.15 K (cal/mol K): 17.457
Atomization energy at 0 K (kcal/mol): -1061.648591614
Atomization energy at 298.15 K (kcal/mol): -1068.256261384
Atomization enthalpy at 298.15 K (kcal/mol): -1074.183711398
Atomization free energy at 298.15 K (kcal/mol): -993.164141881