Molecule SMILES: CC1=NCC(CO1)C#N
Rotational constants A, B, C (GHz): 4.85698, 0.994, 0.85482
Dipole moment mu (Debye): 3.1318
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1309.8016
Zero-point vibrational energy (Hartree): 0.137013
Internal energy at 0 K (Hartree): -418.046246
Internal energy at 298.15 K (Hartree): -418.037767
Enthalpy at 298.15 K (Hartree): -418.036822
Free energy at 298.15 K (Hartree): -418.079601
Heat capacity at 298.15 K (cal/mol K): 30.754
Atomization energy at 0 K (kcal/mol): -1713.808027661
Atomization energy at 298.15 K (kcal/mol): -1723.596540552
Atomization enthalpy at 298.15 K (kcal/mol): -1733.078829051
Atomization free energy at 298.15 K (kcal/mol): -1598.2384401131