Molecule SMILES: CC1=CC2C3CN2C13
Rotational constants A, B, C (GHz): 5.26682, 1.83313, 1.62755
Dipole moment mu (Debye): 1.6932
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 838.5183
Zero-point vibrational energy (Hartree): 0.143737
Internal energy at 0 K (Hartree): -326.648852
Internal energy at 298.15 K (Hartree): -326.642506
Enthalpy at 298.15 K (Hartree): -326.641561
Free energy at 298.15 K (Hartree): -326.678993
Heat capacity at 298.15 K (cal/mol K): 25.696
Atomization energy at 0 K (kcal/mol): -1653.56779117
Atomization energy at 298.15 K (kcal/mol): -1664.6954082671
Atomization enthalpy at 298.15 K (kcal/mol): -1674.178324275
Atomization free energy at 298.15 K (kcal/mol): -1538.987157806