Molecule SMILES: CC1C2NC1(C#N)C2O
Rotational constants A, B, C (GHz): 1.9748, 1.67943, 1.22432
Dipole moment mu (Debye): 3.5047
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1085.4148
Zero-point vibrational energy (Hartree): 0.136114
Internal energy at 0 K (Hartree): -417.94905
Internal energy at 298.15 K (Hartree): -417.940727
Enthalpy at 298.15 K (Hartree): -417.939783
Free energy at 298.15 K (Hartree): -417.981741
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1652.816662897
Atomization energy at 298.15 K (kcal/mol): -1662.703067192
Atomization enthalpy at 298.15 K (kcal/mol): -1672.1859832
Atomization free energy at 298.15 K (kcal/mol): -1536.830409373