Molecule SMILES: CNC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 2.88289, 1.19413, 0.95414
Dipole moment mu (Debye): 2.7658
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1239.0527
Zero-point vibrational energy (Hartree): 0.135949
Internal energy at 0 K (Hartree): -417.933195
Internal energy at 298.15 K (Hartree): -417.924958
Enthalpy at 298.15 K (Hartree): -417.924013
Free energy at 298.15 K (Hartree): -417.966342
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1642.8675077021
Atomization energy at 298.15 K (kcal/mol): -1652.807877771
Atomization enthalpy at 298.15 K (kcal/mol): -1662.29016627
Atomization free energy at 298.15 K (kcal/mol): -1527.167398282