Molecule SMILES: COC=NCCC#C
Rotational constants A, B, C (GHz): 11.23179, 0.63299, 0.62545
Dipole moment mu (Debye): 3.1312
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1755.4421
Zero-point vibrational energy (Hartree): 0.13908
Internal energy at 0 K (Hartree): -363.820534
Internal energy at 298.15 K (Hartree): -363.810911
Enthalpy at 298.15 K (Hartree): -363.809967
Free energy at 298.15 K (Hartree): -363.856198
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1624.623938545
Atomization energy at 298.15 K (kcal/mol): -1633.69458114
Atomization enthalpy at 298.15 K (kcal/mol): -1643.178124657
Atomization free energy at 298.15 K (kcal/mol): -1513.253013716