Molecule SMILES: CC1C(C(O)C#N)N1C
Rotational constants A, B, C (GHz): 2.36911, 1.26247, 0.95298
Dipole moment mu (Debye): 2.8843
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1270.3155
Zero-point vibrational energy (Hartree): 0.157096
Internal energy at 0 K (Hartree): -419.176529
Internal energy at 298.15 K (Hartree): -419.166352
Enthalpy at 298.15 K (Hartree): -419.165407
Free energy at 298.15 K (Hartree): -419.212079
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -1795.2191627941
Atomization energy at 298.15 K (kcal/mol): -1805.719270891
Atomization enthalpy at 298.15 K (kcal/mol): -1816.3875514001
Atomization free energy at 298.15 K (kcal/mol): -1667.6559957291