Molecule SMILES: Cn1c(c(nn1)OC)O
Rotational constants A, B, C (GHz): 3.44926, 1.26915, 0.93877
Dipole moment mu (Debye): 3.0262
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1213.9993
Zero-point vibrational energy (Hartree): 0.123487
Internal energy at 0 K (Hartree): -471.186221
Internal energy at 298.15 K (Hartree): -471.176948
Enthalpy at 298.15 K (Hartree): -471.176004
Free energy at 298.15 K (Hartree): -471.2209
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1516.363575829
Atomization energy at 298.15 K (kcal/mol): -1524.764038812
Atomization enthalpy at 298.15 K (kcal/mol): -1533.653958815
Atomization free energy at 298.15 K (kcal/mol): -1407.746160492