Molecule SMILES: OC(C#C)C1CCC1=O
Rotational constants A, B, C (GHz): 2.47761, 1.31645, 0.90681
Dipole moment mu (Debye): 2.3483
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1251.5044
Zero-point vibrational energy (Hartree): 0.132835
Internal energy at 0 K (Hartree): -421.789094
Internal energy at 298.15 K (Hartree): -421.779704
Enthalpy at 298.15 K (Hartree): -421.77876
Free energy at 298.15 K (Hartree): -421.824142
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1713.317943132
Atomization energy at 298.15 K (kcal/mol): -1722.5354228331
Atomization enthalpy at 298.15 K (kcal/mol): -1732.018338841
Atomization free energy at 298.15 K (kcal/mol): -1599.170918487