Molecule SMILES: NC1=C2C3CC3N2C=C1
Rotational constants A, B, C (GHz): 3.20298, 1.65945, 1.23662
Dipole moment mu (Debye): 0.8238
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.1735
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1009.7832
Zero-point vibrational energy (Hartree): 0.138619
Internal energy at 0 K (Hartree): -380.830374
Internal energy at 298.15 K (Hartree): -380.823192
Enthalpy at 298.15 K (Hartree): -380.822248
Free energy at 298.15 K (Hartree): -380.861697
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1715.022257576
Atomization energy at 298.15 K (kcal/mol): -1725.6252771491
Atomization enthalpy at 298.15 K (kcal/mol): -1735.108193157
Atomization free energy at 298.15 K (kcal/mol): -1598.433595412