Molecule SMILES: N=COCC1NC1C#N
Rotational constants A, B, C (GHz): 3.7699, 0.81542, 0.78091
Dipole moment mu (Debye): 3.1946
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1458.1234
Zero-point vibrational energy (Hartree): 0.124231
Internal energy at 0 K (Hartree): -434.039038
Internal energy at 298.15 K (Hartree): -434.03011
Enthalpy at 298.15 K (Hartree): -434.029166
Free energy at 298.15 K (Hartree): -434.074226
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1560.680771445
Atomization energy at 298.15 K (kcal/mol): -1569.298352542
Atomization enthalpy at 298.15 K (kcal/mol): -1578.188272545
Atomization free energy at 298.15 K (kcal/mol): -1452.6387818611