Molecule SMILES: Cc1c(c(on1)OC)N
Rotational constants A, B, C (GHz): 3.23135, 1.26016, 0.92031
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1254.5679
Zero-point vibrational energy (Hartree): 0.134806
Internal energy at 0 K (Hartree): -455.130621
Internal energy at 298.15 K (Hartree): -455.121036
Enthalpy at 298.15 K (Hartree): -455.120092
Free energy at 298.15 K (Hartree): -455.165505
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1630.0782467731
Atomization energy at 298.15 K (kcal/mol): -1639.1721072011
Atomization enthalpy at 298.15 K (kcal/mol): -1648.6550232091
Atomization free energy at 298.15 K (kcal/mol): -1515.212096814