Molecule SMILES: O=C1CC2C(N1)C2C#N
Rotational constants A, B, C (GHz): 2.55029, 1.60812, 1.3132
Dipole moment mu (Debye): 5.9253
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 983.9597
Zero-point vibrational energy (Hartree): 0.114578
Internal energy at 0 K (Hartree): -416.852357
Internal energy at 298.15 K (Hartree): -416.844986
Enthalpy at 298.15 K (Hartree): -416.844042
Free energy at 298.15 K (Hartree): -416.884521
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1592.483555074
Atomization energy at 298.15 K (kcal/mol): -1601.1902424491
Atomization enthalpy at 298.15 K (kcal/mol): -1609.487166447
Atomization free energy at 298.15 K (kcal/mol): -1489.537566079