Molecule SMILES: CC1CN2C=CC(N)=C12
Rotational constants A, B, C (GHz): 2.62899, 1.54326, 1.03334
Dipole moment mu (Debye): 2.1242
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1177.1965
Zero-point vibrational energy (Hartree): 0.16099
Internal energy at 0 K (Hartree): -382.068346
Internal energy at 298.15 K (Hartree): -382.059748
Enthalpy at 298.15 K (Hartree): -382.058804
Free energy at 298.15 K (Hartree): -382.101694
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1864.0092094101
Atomization energy at 298.15 K (kcal/mol): -1875.5007817271
Atomization enthalpy at 298.15 K (kcal/mol): -1886.169689745
Atomization free energy at 298.15 K (kcal/mol): -1735.320291199