Molecule SMILES: CC1(NC1C(N)=O)C#N
Rotational constants A, B, C (GHz): 3.13991, 1.07802, 0.95819
Dipole moment mu (Debye): 3.5698
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1238.7907
Zero-point vibrational energy (Hartree): 0.123273
Internal energy at 0 K (Hartree): -434.088192
Internal energy at 298.15 K (Hartree): -434.078686
Enthalpy at 298.15 K (Hartree): -434.077742
Free energy at 298.15 K (Hartree): -434.12291
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1591.525348831
Atomization energy at 298.15 K (kcal/mol): -1599.780229726
Atomization enthalpy at 298.15 K (kcal/mol): -1608.670149729
Atomization free energy at 298.15 K (kcal/mol): -1483.188430017