Molecule SMILES: CC1(C)CNC(=N1)C#N
Rotational constants A, B, C (GHz): 3.54003, 1.06981, 1.00487
Dipole moment mu (Debye): 4.8285
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1248.9689
Zero-point vibrational energy (Hartree): 0.147888
Internal energy at 0 K (Hartree): -398.162197
Internal energy at 298.15 K (Hartree): -398.153299
Enthalpy at 298.15 K (Hartree): -398.152354
Free energy at 298.15 K (Hartree): -398.195585
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1774.297385225
Atomization energy at 298.15 K (kcal/mol): -1784.7115245891
Atomization enthalpy at 298.15 K (kcal/mol): -1794.786809093
Atomization free energy at 298.15 K (kcal/mol): -1652.010941341