Molecule SMILES: CC1(O)C(NC1=N)C#N
Rotational constants A, B, C (GHz): 2.36416, 1.44578, 1.22966
Dipole moment mu (Debye): 3.3364
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1075.1664
Zero-point vibrational energy (Hartree): 0.123008
Internal energy at 0 K (Hartree): -434.069281
Internal energy at 298.15 K (Hartree): -434.060173
Enthalpy at 298.15 K (Hartree): -434.059228
Free energy at 298.15 K (Hartree): -434.10301
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1579.658526132
Atomization energy at 298.15 K (kcal/mol): -1588.1631556091
Atomization enthalpy at 298.15 K (kcal/mol): -1597.052448103
Atomization free energy at 298.15 K (kcal/mol): -1470.701000917