Molecule SMILES: ON=C1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.46018, 1.62581, 1.05456
Dipole moment mu (Debye): 2.0584
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1103.6029
Zero-point vibrational energy (Hartree): 0.12391
Internal energy at 0 K (Hartree): -437.834885
Internal energy at 298.15 K (Hartree): -437.827034
Enthalpy at 298.15 K (Hartree): -437.82609
Free energy at 298.15 K (Hartree): -437.867451
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1593.448036407
Atomization energy at 298.15 K (kcal/mol): -1602.742072206
Atomization enthalpy at 298.15 K (kcal/mol): -1611.631992209
Atomization free energy at 298.15 K (kcal/mol): -1484.120908391