Molecule SMILES: NC1(COC1C#C)C#N
Rotational constants A, B, C (GHz): 2.53992, 1.31563, 1.12824
Dipole moment mu (Debye): 2.2576
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1112.8751
Zero-point vibrational energy (Hartree): 0.111124
Internal energy at 0 K (Hartree): -416.746608
Internal energy at 298.15 K (Hartree): -416.737713
Enthalpy at 298.15 K (Hartree): -416.736769
Free energy at 298.15 K (Hartree): -416.780369
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1526.125105833
Atomization energy at 298.15 K (kcal/mol): -1533.875469492
Atomization enthalpy at 298.15 K (kcal/mol): -1542.17239349
Atomization free energy at 298.15 K (kcal/mol): -1424.181248711