Molecule SMILES: CC1CC2=C(NC=C2)N1
Rotational constants A, B, C (GHz): 4.41632, 1.22768, 0.99689
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1198.3293
Zero-point vibrational energy (Hartree): 0.162675
Internal energy at 0 K (Hartree): -382.101949
Internal energy at 298.15 K (Hartree): -382.094137
Enthalpy at 298.15 K (Hartree): -382.093193
Free energy at 298.15 K (Hartree): -382.134124
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1885.095394337
Atomization energy at 298.15 K (kcal/mol): -1897.0801887281
Atomization enthalpy at 298.15 K (kcal/mol): -1907.749096746
Atomization free energy at 298.15 K (kcal/mol): -1755.6704080691