Molecule SMILES: CN1C2C3CN=C1C23O
Rotational constants A, B, C (GHz): 2.57048, 1.89059, 1.40172
Dipole moment mu (Debye): 2.9799
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 962.9785
Zero-point vibrational energy (Hartree): 0.134184
Internal energy at 0 K (Hartree): -417.85073
Internal energy at 298.15 K (Hartree): -417.842917
Enthalpy at 298.15 K (Hartree): -417.841973
Free energy at 298.15 K (Hartree): -417.8824
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1591.119978017
Atomization energy at 298.15 K (kcal/mol): -1601.326411902
Atomization enthalpy at 298.15 K (kcal/mol): -1610.80932791
Atomization free energy at 298.15 K (kcal/mol): -1474.493037804