Molecule SMILES: N=COCC#CC1CN1
Rotational constants A, B, C (GHz): 3.85718, 0.63276, 0.57421
Dipole moment mu (Debye): 2.3215
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1890.9875
Zero-point vibrational energy (Hartree): 0.135296
Internal energy at 0 K (Hartree): -417.93584
Internal energy at 298.15 K (Hartree): -417.926321
Enthalpy at 298.15 K (Hartree): -417.925377
Free energy at 298.15 K (Hartree): -417.97271
Heat capacity at 298.15 K (cal/mol K): 32.337
Atomization energy at 0 K (kcal/mol): -1644.527269007
Atomization energy at 298.15 K (kcal/mol): -1653.663172538
Atomization enthalpy at 298.15 K (kcal/mol): -1663.146088546
Atomization free energy at 298.15 K (kcal/mol): -1531.163375594