Molecule SMILES: C1CNc2c1oc(n2)N
Rotational constants A, B, C (GHz): 4.7712, 1.26955, 1.02184
Dipole moment mu (Debye): 1.0176
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1122.2953
Zero-point vibrational energy (Hartree): 0.128218
Internal energy at 0 K (Hartree): -434.086875
Internal energy at 298.15 K (Hartree): -434.079597
Enthalpy at 298.15 K (Hartree): -434.078653
Free energy at 298.15 K (Hartree): -434.118424
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1590.698919478
Atomization energy at 298.15 K (kcal/mol): -1600.351890425
Atomization enthalpy at 298.15 K (kcal/mol): -1609.241810428
Atomization free energy at 298.15 K (kcal/mol): -1480.373424643