Molecule SMILES: C1COc2c1c([nH]n2)N
Rotational constants A, B, C (GHz): 3.30659, 1.54276, 1.07034
Dipole moment mu (Debye): 4.5742
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1069.5453
Zero-point vibrational energy (Hartree): 0.127794
Internal energy at 0 K (Hartree): -434.075213
Internal energy at 298.15 K (Hartree): -434.06753
Enthalpy at 298.15 K (Hartree): -434.066586
Free energy at 298.15 K (Hartree): -434.10734
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1583.3809095201
Atomization energy at 298.15 K (kcal/mol): -1592.779739322
Atomization enthalpy at 298.15 K (kcal/mol): -1601.669659325
Atomization free energy at 298.15 K (kcal/mol): -1473.418114887