Molecule SMILES: CC12NC1C1CC1C=C2
Rotational constants A, B, C (GHz): 3.13721, 1.58576, 1.26011
Dipole moment mu (Debye): 1.5247
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1059.5241
Zero-point vibrational energy (Hartree): 0.173264
Internal energy at 0 K (Hartree): -365.994299
Internal energy at 298.15 K (Hartree): -365.986719
Enthalpy at 298.15 K (Hartree): -365.985775
Free energy at 298.15 K (Hartree): -366.025767
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1966.148221831
Atomization energy at 298.15 K (kcal/mol): -1979.167778563
Atomization enthalpy at 298.15 K (kcal/mol): -1990.429682586
Atomization free energy at 298.15 K (kcal/mol): -1829.902212733