Molecule SMILES: CCC1(OCC1=O)C#C
Rotational constants A, B, C (GHz): 2.0497, 1.46084, 1.2159
Dipole moment mu (Debye): 0.9195
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1137.4519
Zero-point vibrational energy (Hartree): 0.132133
Internal energy at 0 K (Hartree): -421.788344
Internal energy at 298.15 K (Hartree): -421.778912
Enthalpy at 298.15 K (Hartree): -421.777968
Free energy at 298.15 K (Hartree): -421.822815
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1712.8473113821
Atomization energy at 298.15 K (kcal/mol): -1722.038435705
Atomization enthalpy at 298.15 K (kcal/mol): -1731.521351713
Atomization free energy at 298.15 K (kcal/mol): -1598.338214044