Molecule SMILES: CC(NCC#N)C#C
Rotational constants A, B, C (GHz): 4.60394, 0.95697, 0.82398
Dipole moment mu (Debye): 4.2863
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1328.2907
Zero-point vibrational energy (Hartree): 0.128574
Internal energy at 0 K (Hartree): -342.746262
Internal energy at 298.15 K (Hartree): -342.737177
Enthalpy at 298.15 K (Hartree): -342.736233
Free energy at 298.15 K (Hartree): -342.780527
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1566.089271516
Atomization energy at 298.15 K (kcal/mol): -1574.608961209
Atomization enthalpy at 298.15 K (kcal/mol): -1583.499508721
Atomization free energy at 298.15 K (kcal/mol): -1460.473859235