Molecule SMILES: N=C(C(=O)C#C)N1CC1
Rotational constants A, B, C (GHz): 3.83576, 1.12944, 0.9007
Dipole moment mu (Debye): 2.2827
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1238.3846
Zero-point vibrational energy (Hartree): 0.110725
Internal energy at 0 K (Hartree): -416.74857
Internal energy at 298.15 K (Hartree): -416.739793
Enthalpy at 298.15 K (Hartree): -416.738849
Free energy at 298.15 K (Hartree): -416.782709
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1527.356278491
Atomization energy at 298.15 K (kcal/mol): -1535.180688212
Atomization enthalpy at 298.15 K (kcal/mol): -1543.47761221
Atomization free energy at 298.15 K (kcal/mol): -1425.649619771