Molecule SMILES: CN=C1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 5.04362, 1.13212, 1.0942
Dipole moment mu (Debye): 1.8273
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1151.3346
Zero-point vibrational energy (Hartree): 0.135096
Internal energy at 0 K (Hartree): -417.83197
Internal energy at 298.15 K (Hartree): -417.824226
Enthalpy at 298.15 K (Hartree): -417.823282
Free energy at 298.15 K (Hartree): -417.864417
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1579.3479091771
Atomization energy at 298.15 K (kcal/mol): -1589.597641183
Atomization enthalpy at 298.15 K (kcal/mol): -1599.080557191
Atomization free energy at 298.15 K (kcal/mol): -1463.208543457