Molecule SMILES: O=C1NC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.44724, 1.72094, 1.19632
Dipole moment mu (Debye): 6.504
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1009.5753
Zero-point vibrational energy (Hartree): 0.114105
Internal energy at 0 K (Hartree): -416.823377
Internal energy at 298.15 K (Hartree): -416.815913
Enthalpy at 298.15 K (Hartree): -416.814968
Free energy at 298.15 K (Hartree): -416.855811
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1574.298344254
Atomization energy at 298.15 K (kcal/mol): -1582.946673292
Atomization enthalpy at 298.15 K (kcal/mol): -1591.242969781
Atomization free energy at 298.15 K (kcal/mol): -1471.5217826891