Molecule SMILES: CC1(CN1C(N)=O)C#N
Rotational constants A, B, C (GHz): 3.19912, 1.1089, 1.03202
Dipole moment mu (Debye): 5.4235
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1193.4145
Zero-point vibrational energy (Hartree): 0.123432
Internal energy at 0 K (Hartree): -434.092314
Internal energy at 298.15 K (Hartree): -434.083213
Enthalpy at 298.15 K (Hartree): -434.082269
Free energy at 298.15 K (Hartree): -434.126261
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1594.111940929
Atomization energy at 298.15 K (kcal/mol): -1602.620962969
Atomization enthalpy at 298.15 K (kcal/mol): -1611.510882972
Atomization free energy at 298.15 K (kcal/mol): -1485.291212676