Molecule SMILES: C1C2C3C1C1=CCN2C31
Rotational constants A, B, C (GHz): 3.08564, 2.20838, 2.03835
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 793.5455
Zero-point vibrational energy (Hartree): 0.150777
Internal energy at 0 K (Hartree): -364.68951
Internal energy at 298.15 K (Hartree): -364.683783
Enthalpy at 298.15 K (Hartree): -364.682839
Free energy at 298.15 K (Hartree): -364.719056
Heat capacity at 298.15 K (cal/mol K): 25.642
Atomization energy at 0 K (kcal/mol): -1775.233001144
Atomization energy at 298.15 K (kcal/mol): -1787.6382265651
Atomization enthalpy at 298.15 K (kcal/mol): -1797.714138578
Atomization free energy at 298.15 K (kcal/mol): -1651.1518815201