Molecule SMILES: CC12C3N1C1C=C2C=C31
Rotational constants A, B, C (GHz): 3.64155, 2.0505, 1.81134
Dipole moment mu (Debye): 1.1422
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 806.242
Zero-point vibrational energy (Hartree): 0.124066
Internal energy at 0 K (Hartree): -363.400341
Internal energy at 298.15 K (Hartree): -363.394025
Enthalpy at 298.15 K (Hartree): -363.393081
Free energy at 298.15 K (Hartree): -363.430443
Heat capacity at 298.15 K (cal/mol K): 26.575
Atomization energy at 0 K (kcal/mol): -1594.119471037
Atomization energy at 298.15 K (kcal/mol): -1604.3779881691
Atomization enthalpy at 298.15 K (kcal/mol): -1613.267908172
Atomization free energy at 298.15 K (kcal/mol): -1483.758208189