Molecule SMILES: COC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 2.85293, 1.23301, 0.97991
Dipole moment mu (Debye): 2.3144
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1211.7945
Zero-point vibrational energy (Hartree): 0.136159
Internal energy at 0 K (Hartree): -417.927651
Internal energy at 298.15 K (Hartree): -417.919443
Enthalpy at 298.15 K (Hartree): -417.918499
Free energy at 298.15 K (Hartree): -417.960985
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1639.3885978061
Atomization energy at 298.15 K (kcal/mol): -1649.3471656361
Atomization enthalpy at 298.15 K (kcal/mol): -1658.830081644
Atomization free energy at 298.15 K (kcal/mol): -1523.805832569