Molecule SMILES: CCC(COC=O)C#C
Rotational constants A, B, C (GHz): 2.8017, 0.82846, 0.67141
Dipole moment mu (Debye): 3.4609
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1644.3156
Zero-point vibrational energy (Hartree): 0.155908
Internal energy at 0 K (Hartree): -423.018471
Internal energy at 298.15 K (Hartree): -423.00803
Enthalpy at 298.15 K (Hartree): -423.007086
Free energy at 298.15 K (Hartree): -423.055292
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -1856.911455111
Atomization energy at 298.15 K (kcal/mol): -1867.2465283411
Atomization enthalpy at 298.15 K (kcal/mol): -1877.9154363591
Atomization free energy at 298.15 K (kcal/mol): -1730.506042151