Molecule SMILES: CC1=CC2NC2CC=C1
Rotational constants A, B, C (GHz): 2.74735, 1.48444, 1.0556
Dipole moment mu (Debye): 1.3902
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1179.0261
Zero-point vibrational energy (Hartree): 0.173003
Internal energy at 0 K (Hartree): -366.002667
Internal energy at 298.15 K (Hartree): -365.99462
Enthalpy at 298.15 K (Hartree): -365.993676
Free energy at 298.15 K (Hartree): -366.034915
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1971.399217143
Atomization energy at 298.15 K (kcal/mol): -1984.125727172
Atomization enthalpy at 298.15 K (kcal/mol): -1995.387631195
Atomization free energy at 298.15 K (kcal/mol): -1835.6426650651