Molecule SMILES: CCC1NC(C=C1)C#N
Rotational constants A, B, C (GHz): 3.46055, 0.99363, 0.84645
Dipole moment mu (Debye): 3.4969
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1392.967
Zero-point vibrational energy (Hartree): 0.160096
Internal energy at 0 K (Hartree): -382.08712
Internal energy at 298.15 K (Hartree): -382.078186
Enthalpy at 298.15 K (Hartree): -382.077242
Free energy at 298.15 K (Hartree): -382.121333
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1875.7900633761
Atomization energy at 298.15 K (kcal/mol): -1887.0707926691
Atomization enthalpy at 298.15 K (kcal/mol): -1897.739700687
Atomization free energy at 298.15 K (kcal/mol): -1747.64394045