Molecule SMILES: CCC1=CCNC1C#N
Rotational constants A, B, C (GHz): 1.88019, 1.61802, 0.98989
Dipole moment mu (Debye): 4.6864
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1243.4456
Zero-point vibrational energy (Hartree): 0.16006
Internal energy at 0 K (Hartree): -382.088547
Internal energy at 298.15 K (Hartree): -382.079408
Enthalpy at 298.15 K (Hartree): -382.078463
Free energy at 298.15 K (Hartree): -382.123158
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1876.685518719
Atomization energy at 298.15 K (kcal/mol): -1887.8376086671
Atomization enthalpy at 298.15 K (kcal/mol): -1898.505889176
Atomization free energy at 298.15 K (kcal/mol): -1748.7891443751