Molecule SMILES: ON=C1CCC(C1)C=O
Rotational constants A, B, C (GHz): 5.05455, 0.80364, 0.72111
Dipole moment mu (Debye): 2.3312
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1502.5247
Zero-point vibrational energy (Hartree): 0.146725
Internal energy at 0 K (Hartree): -439.071845
Internal energy at 298.15 K (Hartree): -439.063015
Enthalpy at 298.15 K (Hartree): -439.062071
Free energy at 298.15 K (Hartree): -439.106136
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1741.799949133
Atomization energy at 298.15 K (kcal/mol): -1752.2567591091
Atomization enthalpy at 298.15 K (kcal/mol): -1762.332671122
Atomization free energy at 298.15 K (kcal/mol): -1620.18431237