Molecule SMILES: NC1(COC1C#N)C#C
Rotational constants A, B, C (GHz): 2.56269, 1.30914, 1.13165
Dipole moment mu (Debye): 4.9809
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1112.1962
Zero-point vibrational energy (Hartree): 0.11109
Internal energy at 0 K (Hartree): -416.745439
Internal energy at 298.15 K (Hartree): -416.736524
Enthalpy at 298.15 K (Hartree): -416.73558
Free energy at 298.15 K (Hartree): -416.779301
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1525.391547812
Atomization energy at 298.15 K (kcal/mol): -1533.129361291
Atomization enthalpy at 298.15 K (kcal/mol): -1541.426285289
Atomization free energy at 298.15 K (kcal/mol): -1423.511069099