Molecule SMILES: CCC1(C)NC1(C)C#N
Rotational constants A, B, C (GHz): 2.85691, 1.1564, 0.95109
Dipole moment mu (Debye): 3.2474
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1318.8652
Zero-point vibrational energy (Hartree): 0.180601
Internal energy at 0 K (Hartree): -383.276639
Internal energy at 298.15 K (Hartree): -383.266198
Enthalpy at 298.15 K (Hartree): -383.265254
Free energy at 298.15 K (Hartree): -383.311901
Heat capacity at 298.15 K (cal/mol K): 38.11
Atomization energy at 0 K (kcal/mol): -1994.372321633
Atomization energy at 298.15 K (kcal/mol): -2006.484500351
Atomization enthalpy at 298.15 K (kcal/mol): -2018.339400379
Atomization free energy at 298.15 K (kcal/mol): -1853.513493876