Molecule SMILES: c1conc1CCC=O
Rotational constants A, B, C (GHz): 6.28189, 0.69059, 0.64898
Dipole moment mu (Debye): 2.1393
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1627.5865
Zero-point vibrational energy (Hartree): 0.123604
Internal energy at 0 K (Hartree): -437.889917
Internal energy at 298.15 K (Hartree): -437.881522
Enthalpy at 298.15 K (Hartree): -437.880578
Free energy at 298.15 K (Hartree): -437.924945
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1627.9811116951
Atomization energy at 298.15 K (kcal/mol): -1636.933782598
Atomization enthalpy at 298.15 K (kcal/mol): -1645.823702601
Atomization free energy at 298.15 K (kcal/mol): -1520.1989108371