Molecule SMILES: CC1C=CCNC1C#N
Rotational constants A, B, C (GHz): 2.0211, 1.77196, 1.26608
Dipole moment mu (Debye): 4.3884
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1084.1507
Zero-point vibrational energy (Hartree): 0.161106
Internal energy at 0 K (Hartree): -382.086972
Internal energy at 298.15 K (Hartree): -382.078453
Enthalpy at 298.15 K (Hartree): -382.077509
Free energy at 298.15 K (Hartree): -382.11996
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1875.697192044
Atomization energy at 298.15 K (kcal/mol): -1887.2383375721
Atomization enthalpy at 298.15 K (kcal/mol): -1897.90724559
Atomization free energy at 298.15 K (kcal/mol): -1746.7823705931