Molecule SMILES: C1CC=CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.0298, 1.58376, 1.23616
Dipole moment mu (Debye): 1.2139
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1055.4483
Zero-point vibrational energy (Hartree): 0.17316
Internal energy at 0 K (Hartree): -365.941571
Internal energy at 298.15 K (Hartree): -365.933968
Enthalpy at 298.15 K (Hartree): -365.933024
Free energy at 298.15 K (Hartree): -365.973104
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1933.0609272791
Atomization energy at 298.15 K (kcal/mol): -1946.0660513041
Atomization enthalpy at 298.15 K (kcal/mol): -1957.327955327
Atomization free energy at 298.15 K (kcal/mol): -1796.855706266