Molecule SMILES: OC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.86703, 3.19558, 1.85386
Dipole moment mu (Debye): 2.4801
Isotropic polarizability alpha (Bohr^3): 54.72
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 654.0994
Zero-point vibrational energy (Hartree): 0.101649
Internal energy at 0 K (Hartree): -344.475122
Internal energy at 298.15 K (Hartree): -344.468847
Enthalpy at 298.15 K (Hartree): -344.467903
Free energy at 298.15 K (Hartree): -344.505315
Heat capacity at 298.15 K (cal/mol K): 23.236
Atomization energy at 0 K (kcal/mol): -1324.336409194
Atomization energy at 298.15 K (kcal/mol): -1331.953113436
Atomization enthalpy at 298.15 K (kcal/mol): -1339.065300442
Atomization free energy at 298.15 K (kcal/mol): -1238.7680269361