Molecule SMILES: CC(C)N1CC1(C)C#N
Rotational constants A, B, C (GHz): 2.71787, 1.03207, 1.00154
Dipole moment mu (Debye): 4.8244
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1350.286
Zero-point vibrational energy (Hartree): 0.180076
Internal energy at 0 K (Hartree): -383.265701
Internal energy at 298.15 K (Hartree): -383.255432
Enthalpy at 298.15 K (Hartree): -383.254488
Free energy at 298.15 K (Hartree): -383.300618
Heat capacity at 298.15 K (cal/mol K): 37.768
Atomization energy at 0 K (kcal/mol): -1987.508628191
Atomization energy at 298.15 K (kcal/mol): -1999.728738457
Atomization enthalpy at 298.15 K (kcal/mol): -2011.583638485
Atomization free energy at 298.15 K (kcal/mol): -1846.433309829