Molecule SMILES: CCC1=CC2NC2C1C
Rotational constants A, B, C (GHz): 2.89298, 1.27851, 1.01976
Dipole moment mu (Debye): 1.3552
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1265.763
Zero-point vibrational energy (Hartree): 0.195047
Internal energy at 0 K (Hartree): -367.205145
Internal energy at 298.15 K (Hartree): -367.19614
Enthalpy at 298.15 K (Hartree): -367.195196
Free energy at 298.15 K (Hartree): -367.238755
Heat capacity at 298.15 K (cal/mol K): 34.844
Atomization energy at 0 K (kcal/mol): -2098.1133645311
Atomization energy at 298.15 K (kcal/mol): -2112.0158264261
Atomization enthalpy at 298.15 K (kcal/mol): -2124.463722459
Atomization free energy at 298.15 K (kcal/mol): -1949.8405179391