Molecule SMILES: CCn1cc(nc1O)N
Rotational constants A, B, C (GHz): 2.81163, 1.25562, 0.93064
Dipole moment mu (Debye): 1.888
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1271.1128
Zero-point vibrational energy (Hartree): 0.148571
Internal energy at 0 K (Hartree): -435.310571
Internal energy at 298.15 K (Hartree): -435.301281
Enthalpy at 298.15 K (Hartree): -435.300337
Free energy at 298.15 K (Hartree): -435.345204
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -1730.727552828
Atomization energy at 298.15 K (kcal/mol): -1740.895081155
Atomization enthalpy at 298.15 K (kcal/mol): -1750.970993168
Atomization free energy at 298.15 K (kcal/mol): -1608.9663339771