Molecule SMILES: C1CC2NC2C=CC=C1
Rotational constants A, B, C (GHz): 2.18837, 1.913, 1.27703
Dipole moment mu (Debye): 1.4868
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1058.0022
Zero-point vibrational energy (Hartree): 0.174235
Internal energy at 0 K (Hartree): -365.989337
Internal energy at 298.15 K (Hartree): -365.981742
Enthalpy at 298.15 K (Hartree): -365.980798
Free energy at 298.15 K (Hartree): -366.021027
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1963.034522173
Atomization energy at 298.15 K (kcal/mol): -1976.04466627
Atomization enthalpy at 298.15 K (kcal/mol): -1987.306570293
Atomization free energy at 298.15 K (kcal/mol): -1826.927820073