Molecule SMILES: COC=NCC#C
Rotational constants A, B, C (GHz): 5.57057, 1.40321, 1.13673
Dipole moment mu (Debye): 2.6799
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 997.3095
Zero-point vibrational energy (Hartree): 0.11072
Internal energy at 0 K (Hartree): -324.528297
Internal energy at 298.15 K (Hartree): -324.520058
Enthalpy at 298.15 K (Hartree): -324.519114
Free energy at 298.15 K (Hartree): -324.561474
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1345.433261774
Atomization energy at 298.15 K (kcal/mol): -1352.706091084
Atomization enthalpy at 298.15 K (kcal/mol): -1360.411274095
Atomization free energy at 298.15 K (kcal/mol): -1254.999802239