Molecule SMILES: COc1cc(no1)N
Rotational constants A, B, C (GHz): 7.2655, 1.31399, 1.12218
Dipole moment mu (Debye): 1.9634
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1012.3321
Zero-point vibrational energy (Hartree): 0.107572
Internal energy at 0 K (Hartree): -415.845957
Internal energy at 298.15 K (Hartree): -415.838399
Enthalpy at 298.15 K (Hartree): -415.837455
Free energy at 298.15 K (Hartree): -415.877922
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1355.639695659
Atomization energy at 298.15 K (kcal/mol): -1363.339231089
Atomization enthalpy at 298.15 K (kcal/mol): -1371.043786591
Atomization free energy at 298.15 K (kcal/mol): -1261.4399271061