Molecule SMILES: OCC1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.69794, 1.13736, 0.85585
Dipole moment mu (Debye): 2.7354
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1314.529
Zero-point vibrational energy (Hartree): 0.13362
Internal energy at 0 K (Hartree): -421.794625
Internal energy at 298.15 K (Hartree): -421.785555
Enthalpy at 298.15 K (Hartree): -421.784611
Free energy at 298.15 K (Hartree): -421.828846
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1716.7886954111
Atomization energy at 298.15 K (kcal/mol): -1726.2069779921
Atomization enthalpy at 298.15 K (kcal/mol): -1735.689894
Atomization free energy at 298.15 K (kcal/mol): -1602.1227208231