Molecule SMILES: O=CCC1(CC#C)CN1
Rotational constants A, B, C (GHz): 2.39652, 1.16207, 0.90143
Dipole moment mu (Debye): 2.4427
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1307.6973
Zero-point vibrational energy (Hartree): 0.144875
Internal energy at 0 K (Hartree): -401.893415
Internal energy at 298.15 K (Hartree): -401.88382
Enthalpy at 298.15 K (Hartree): -401.882876
Free energy at 298.15 K (Hartree): -401.929219
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1766.5093710261
Atomization energy at 298.15 K (kcal/mol): -1776.4867641261
Atomization enthalpy at 298.15 K (kcal/mol): -1786.562676139
Atomization free energy at 298.15 K (kcal/mol): -1646.0991790521