Molecule SMILES: CCOc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 4.87209, 0.89267, 0.76223
Dipole moment mu (Debye): 2.1455
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1472.3987
Zero-point vibrational energy (Hartree): 0.13739
Internal energy at 0 K (Hartree): -451.357211
Internal energy at 298.15 K (Hartree): -451.348225
Enthalpy at 298.15 K (Hartree): -451.347281
Free energy at 298.15 K (Hartree): -451.391513
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1611.3904012441
Atomization energy at 298.15 K (kcal/mol): -1620.8595120541
Atomization enthalpy at 298.15 K (kcal/mol): -1630.3424280621
Atomization free energy at 298.15 K (kcal/mol): -1495.798850881