Molecule SMILES: CC1(NC1C1CN1)C#N
Rotational constants A, B, C (GHz): 4.03163, 1.00817, 0.91535
Dipole moment mu (Debye): 2.1701
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1289.2938
Zero-point vibrational energy (Hartree): 0.148308
Internal energy at 0 K (Hartree): -398.091253
Internal energy at 298.15 K (Hartree): -398.082422
Enthalpy at 298.15 K (Hartree): -398.081478
Free energy at 298.15 K (Hartree): -398.12484
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -1729.779386729
Atomization energy at 298.15 K (kcal/mol): -1740.2355691961
Atomization enthalpy at 298.15 K (kcal/mol): -1750.311481209
Atomization free energy at 298.15 K (kcal/mol): -1607.617817136