Molecule SMILES: CC1NC2(COC12)C#N
Rotational constants A, B, C (GHz): 3.1532, 1.34948, 1.10637
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1111.0069
Zero-point vibrational energy (Hartree): 0.136358
Internal energy at 0 K (Hartree): -417.972186
Internal energy at 298.15 K (Hartree): -417.964077
Enthalpy at 298.15 K (Hartree): -417.963132
Free energy at 298.15 K (Hartree): -418.004872
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1667.3347111211
Atomization energy at 298.15 K (kcal/mol): -1677.355402342
Atomization enthalpy at 298.15 K (kcal/mol): -1686.837690841
Atomization free energy at 298.15 K (kcal/mol): -1551.345320052