Molecule SMILES: CC1N(CC#N)C1(C)C
Rotational constants A, B, C (GHz): 2.73258, 1.03623, 0.95051
Dipole moment mu (Debye): 4.7291
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1364.1297
Zero-point vibrational energy (Hartree): 0.17984
Internal energy at 0 K (Hartree): -383.261804
Internal energy at 298.15 K (Hartree): -383.251302
Enthalpy at 298.15 K (Hartree): -383.250358
Free energy at 298.15 K (Hartree): -383.297512
Heat capacity at 298.15 K (cal/mol K): 37.971
Atomization energy at 0 K (kcal/mol): -1985.063225618
Atomization energy at 298.15 K (kcal/mol): -1997.1371262871
Atomization enthalpy at 298.15 K (kcal/mol): -2008.992026315
Atomization free energy at 298.15 K (kcal/mol): -1844.484266875