Molecule SMILES: CN1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.40217, 2.59473, 2.17585
Dipole moment mu (Debye): 0.5397
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 722.1042
Zero-point vibrational energy (Hartree): 0.143879
Internal energy at 0 K (Hartree): -326.675628
Internal energy at 298.15 K (Hartree): -326.669405
Enthalpy at 298.15 K (Hartree): -326.668461
Free energy at 298.15 K (Hartree): -326.705449
Heat capacity at 298.15 K (cal/mol K): 25.835
Atomization energy at 0 K (kcal/mol): -1670.369972154
Atomization energy at 298.15 K (kcal/mol): -1681.574772858
Atomization enthalpy at 298.15 K (kcal/mol): -1691.058316375
Atomization free energy at 298.15 K (kcal/mol): -1555.58853591