Molecule SMILES: CCC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 3.3908, 1.2923, 0.99762
Dipole moment mu (Debye): 3.5428
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1214.7072
Zero-point vibrational energy (Hartree): 0.161462
Internal energy at 0 K (Hartree): -382.08026
Internal energy at 298.15 K (Hartree): -382.072081
Enthalpy at 298.15 K (Hartree): -382.071137
Free energy at 298.15 K (Hartree): -382.11375
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1871.485351636
Atomization energy at 298.15 K (kcal/mol): -1883.2398502241
Atomization enthalpy at 298.15 K (kcal/mol): -1893.908758242
Atomization free energy at 298.15 K (kcal/mol): -1742.885539703