Molecule SMILES: OCC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 1.88587, 1.65405, 1.2801
Dipole moment mu (Debye): 3.2414
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1087.1141
Zero-point vibrational energy (Hartree): 0.133376
Internal energy at 0 K (Hartree): -421.792588
Internal energy at 298.15 K (Hartree): -421.783422
Enthalpy at 298.15 K (Hartree): -421.782478
Free energy at 298.15 K (Hartree): -421.826637
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1715.5104595781
Atomization energy at 298.15 K (kcal/mol): -1724.868501295
Atomization enthalpy at 298.15 K (kcal/mol): -1734.3514173031
Atomization free energy at 298.15 K (kcal/mol): -1600.7365534421