Molecule SMILES: CN1C(=O)C=C(C)C1=N
Rotational constants A, B, C (GHz): 2.6037, 1.59605, 1.00184
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1155.6873
Zero-point vibrational energy (Hartree): 0.136279
Internal energy at 0 K (Hartree): -418.078487
Internal energy at 298.15 K (Hartree): -418.069644
Enthalpy at 298.15 K (Hartree): -418.0687
Free energy at 298.15 K (Hartree): -418.112047
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1734.03954533
Atomization energy at 298.15 K (kcal/mol): -1743.599644945
Atomization enthalpy at 298.15 K (kcal/mol): -1753.082560953
Atomization free energy at 298.15 K (kcal/mol): -1618.598597127