Molecule SMILES: c1c2c(coc2[nH]n1)N
Rotational constants A, B, C (GHz): 3.44931, 1.6291, 1.10812
Dipole moment mu (Debye): 2.275
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1003.5281
Zero-point vibrational energy (Hartree): 0.104699
Internal energy at 0 K (Hartree): -432.872915
Internal energy at 298.15 K (Hartree): -432.866003
Enthalpy at 298.15 K (Hartree): -432.865059
Free energy at 298.15 K (Hartree): -432.903945
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1456.779713752
Atomization energy at 298.15 K (kcal/mol): -1464.885247505
Atomization enthalpy at 298.15 K (kcal/mol): -1472.589175498
Atomization free energy at 298.15 K (kcal/mol): -1359.499503518