Molecule SMILES: O=CC1OC1CC#C
Rotational constants A, B, C (GHz): 6.22178, 0.98951, 0.90555
Dipole moment mu (Debye): 2.0877
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1206.8357
Zero-point vibrational energy (Hartree): 0.1038
Internal energy at 0 K (Hartree): -382.485499
Internal energy at 298.15 K (Hartree): -382.477325
Enthalpy at 298.15 K (Hartree): -382.476381
Free energy at 298.15 K (Hartree): -382.518908
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1427.000019139
Atomization energy at 298.15 K (kcal/mol): -1434.3142640431
Atomization enthalpy at 298.15 K (kcal/mol): -1442.018819545
Atomization free energy at 298.15 K (kcal/mol): -1334.3225874201