Molecule SMILES: CC1C=CC2NC2C1C
Rotational constants A, B, C (GHz): 2.21035, 1.76782, 1.28859
Dipole moment mu (Debye): 1.4518
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1101.9115
Zero-point vibrational energy (Hartree): 0.196352
Internal energy at 0 K (Hartree): -367.205829
Internal energy at 298.15 K (Hartree): -367.197379
Enthalpy at 298.15 K (Hartree): -367.196435
Free energy at 298.15 K (Hartree): -367.238198
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -2098.542580687
Atomization energy at 298.15 K (kcal/mol): -2112.7933100771
Atomization enthalpy at 298.15 K (kcal/mol): -2125.24120611
Atomization free energy at 298.15 K (kcal/mol): -1949.4909954261