Molecule SMILES: ON=C1CCC1C#C
Rotational constants A, B, C (GHz): 3.32006, 1.53024, 1.11568
Dipole moment mu (Debye): 0.9885
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1034.6524
Zero-point vibrational energy (Hartree): 0.116847
Internal energy at 0 K (Hartree): -362.572085
Internal energy at 298.15 K (Hartree): -362.564007
Enthalpy at 298.15 K (Hartree): -362.563063
Free energy at 298.15 K (Hartree): -362.604856
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1469.062574918
Atomization energy at 298.15 K (kcal/mol): -1477.32561343
Atomization enthalpy at 298.15 K (kcal/mol): -1485.623164937
Atomization free energy at 298.15 K (kcal/mol): -1369.247228324