Molecule SMILES: N=COCC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.96644, 0.86551, 0.75365
Dipole moment mu (Debye): 3.1582
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1474.9058
Zero-point vibrational energy (Hartree): 0.134209
Internal energy at 0 K (Hartree): -417.933302
Internal energy at 298.15 K (Hartree): -417.92385
Enthalpy at 298.15 K (Hartree): -417.922906
Free energy at 298.15 K (Hartree): -417.968819
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -1642.9346511651
Atomization energy at 298.15 K (kcal/mol): -1652.112597799
Atomization enthalpy at 298.15 K (kcal/mol): -1661.595513807
Atomization free energy at 298.15 K (kcal/mol): -1528.721738075