Molecule SMILES: CCC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.12041, 1.6447, 1.11345
Dipole moment mu (Debye): 3.8608
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1146.7032
Zero-point vibrational energy (Hartree): 0.159809
Internal energy at 0 K (Hartree): -382.03959
Internal energy at 298.15 K (Hartree): -382.030956
Enthalpy at 298.15 K (Hartree): -382.030011
Free energy at 298.15 K (Hartree): -382.072983
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1845.964560606
Atomization energy at 298.15 K (kcal/mol): -1857.4335425991
Atomization enthalpy at 298.15 K (kcal/mol): -1868.101823108
Atomization free energy at 298.15 K (kcal/mol): -1717.3038803001