Molecule SMILES: O=CC1CN=C(N1)C#C
Rotational constants A, B, C (GHz): 3.06859, 1.22494, 0.97998
Dipole moment mu (Debye): 1.7931
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1178.7954
Zero-point vibrational energy (Hartree): 0.112032
Internal energy at 0 K (Hartree): -416.790569
Internal energy at 298.15 K (Hartree): -416.782362
Enthalpy at 298.15 K (Hartree): -416.781418
Free energy at 298.15 K (Hartree): -416.823884
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1553.711028982
Atomization energy at 298.15 K (kcal/mol): -1561.893118833
Atomization enthalpy at 298.15 K (kcal/mol): -1570.190042831
Atomization free energy at 298.15 K (kcal/mol): -1451.4873028461