Molecule SMILES: O=C1OC(CC=C1)C#C
Rotational constants A, B, C (GHz): 2.48653, 1.53226, 1.24063
Dipole moment mu (Debye): 4.7502
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1037.6402
Zero-point vibrational energy (Hartree): 0.112338
Internal energy at 0 K (Hartree): -420.630315
Internal energy at 298.15 K (Hartree): -420.622519
Enthalpy at 298.15 K (Hartree): -420.621575
Free energy at 298.15 K (Hartree): -420.66286
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1614.0253115351
Atomization energy at 298.15 K (kcal/mol): -1622.465935094
Atomization enthalpy at 298.15 K (kcal/mol): -1630.762859092
Atomization free energy at 298.15 K (kcal/mol): -1511.6785936351