Molecule SMILES: OCC1(NC1C#N)C#C
Rotational constants A, B, C (GHz): 2.43606, 1.23427, 0.96352
Dipole moment mu (Debye): 4.1008
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1210.2204
Zero-point vibrational energy (Hartree): 0.110944
Internal energy at 0 K (Hartree): -416.74648
Internal energy at 298.15 K (Hartree): -416.737385
Enthalpy at 298.15 K (Hartree): -416.736441
Free energy at 298.15 K (Hartree): -416.780664
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -1526.0447846811
Atomization energy at 298.15 K (kcal/mol): -1533.66964654
Atomization enthalpy at 298.15 K (kcal/mol): -1541.966570538
Atomization free energy at 298.15 K (kcal/mol): -1424.3663638661