Molecule SMILES: ON=C1CC2OC12C#C
Rotational constants A, B, C (GHz): 2.67294, 1.36028, 0.98249
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1152.4019
Zero-point vibrational energy (Hartree): 0.097967
Internal energy at 0 K (Hartree): -436.557557
Internal energy at 298.15 K (Hartree): -436.549403
Enthalpy at 298.15 K (Hartree): -436.548459
Free energy at 298.15 K (Hartree): -436.590314
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1419.764840369
Atomization energy at 298.15 K (kcal/mol): -1427.091635453
Atomization enthalpy at 298.15 K (kcal/mol): -1434.795563446
Atomization free energy at 298.15 K (kcal/mol): -1323.928528344