Molecule SMILES: CC1NC1C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.55877, 1.29199, 1.13959
Dipole moment mu (Debye): 3.7659
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1148.6153
Zero-point vibrational energy (Hartree): 0.135097
Internal energy at 0 K (Hartree): -417.966512
Internal energy at 298.15 K (Hartree): -417.957769
Enthalpy at 298.15 K (Hartree): -417.956825
Free energy at 298.15 K (Hartree): -418.000299
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1663.7742250551
Atomization energy at 298.15 K (kcal/mol): -1673.39707557
Atomization enthalpy at 298.15 K (kcal/mol): -1682.879991578
Atomization free energy at 298.15 K (kcal/mol): -1548.475721395