Molecule SMILES: CCC1(CC)NC1C#N
Rotational constants A, B, C (GHz): 2.61337, 1.1407, 0.92995
Dipole moment mu (Debye): 5
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1347.1348
Zero-point vibrational energy (Hartree): 0.18156
Internal energy at 0 K (Hartree): -383.267911
Internal energy at 298.15 K (Hartree): -383.257777
Enthalpy at 298.15 K (Hartree): -383.256833
Free energy at 298.15 K (Hartree): -383.303166
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -1988.8954230811
Atomization energy at 298.15 K (kcal/mol): -2001.200247062
Atomization enthalpy at 298.15 K (kcal/mol): -2013.05514709
Atomization free energy at 298.15 K (kcal/mol): -1848.032202761