Molecule SMILES: C1Cn2c1c(nc2O)O
Rotational constants A, B, C (GHz): 2.14863, 1.97557, 1.04286
Dipole moment mu (Debye): 1.7583
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1074.4401
Zero-point vibrational energy (Hartree): 0.11431
Internal energy at 0 K (Hartree): -453.94631
Internal energy at 298.15 K (Hartree): -453.938542
Enthalpy at 298.15 K (Hartree): -453.937597
Free energy at 298.15 K (Hartree): -453.979705
Heat capacity at 298.15 K (cal/mol K): 28.847
Atomization energy at 0 K (kcal/mol): -1514.764055388
Atomization energy at 298.15 K (kcal/mol): -1523.220994181
Atomization enthalpy at 298.15 K (kcal/mol): -1531.51729067
Atomization free energy at 298.15 K (kcal/mol): -1412.3345063