Molecule SMILES: CNc1c[nH]c(n1)OC
Rotational constants A, B, C (GHz): 4.52275, 0.95569, 0.79956
Dipole moment mu (Debye): 1.3553
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1429.66
Zero-point vibrational energy (Hartree): 0.148302
Internal energy at 0 K (Hartree): -435.293242
Internal energy at 298.15 K (Hartree): -435.283854
Enthalpy at 298.15 K (Hartree): -435.28291
Free energy at 298.15 K (Hartree): -435.327576
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1719.853449367
Atomization energy at 298.15 K (kcal/mol): -1729.9594818121
Atomization enthalpy at 298.15 K (kcal/mol): -1740.035393825
Atomization free energy at 298.15 K (kcal/mol): -1597.904605325