Molecule SMILES: CC(OCC#C)C#N
Rotational constants A, B, C (GHz): 4.52212, 1.00161, 0.86439
Dipole moment mu (Debye): 4.4833
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1279.3377
Zero-point vibrational energy (Hartree): 0.115511
Internal energy at 0 K (Hartree): -362.621614
Internal energy at 298.15 K (Hartree): -362.612549
Enthalpy at 298.15 K (Hartree): -362.611604
Free energy at 298.15 K (Hartree): -362.656396
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1500.1424681791
Atomization energy at 298.15 K (kcal/mol): -1507.786155308
Atomization enthalpy at 298.15 K (kcal/mol): -1516.083079306
Atomization free energy at 298.15 K (kcal/mol): -1401.589042184