Molecule SMILES: C1CNc2c1oc(n2)O
Rotational constants A, B, C (GHz): 4.81087, 1.27075, 1.02319
Dipole moment mu (Debye): 1.3916
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1098.0555
Zero-point vibrational energy (Hartree): 0.116081
Internal energy at 0 K (Hartree): -453.964097
Internal energy at 298.15 K (Hartree): -453.957159
Enthalpy at 298.15 K (Hartree): -453.956215
Free energy at 298.15 K (Hartree): -453.99544
Heat capacity at 298.15 K (cal/mol K): 26.8
Atomization energy at 0 K (kcal/mol): -1525.925557971
Atomization energy at 298.15 K (kcal/mol): -1534.9033292341
Atomization enthalpy at 298.15 K (kcal/mol): -1543.200253232
Atomization free energy at 298.15 K (kcal/mol): -1422.208360415