Molecule SMILES: CNc1[nH]cc(n1)OC
Rotational constants A, B, C (GHz): 4.47119, 0.96411, 0.80701
Dipole moment mu (Debye): 3.3167
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1672
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1419.7582
Zero-point vibrational energy (Hartree): 0.148082
Internal energy at 0 K (Hartree): -435.289633
Internal energy at 298.15 K (Hartree): -435.280127
Enthalpy at 298.15 K (Hartree): -435.279183
Free energy at 298.15 K (Hartree): -435.324549
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1717.588769386
Atomization energy at 298.15 K (kcal/mol): -1727.620755769
Atomization enthalpy at 298.15 K (kcal/mol): -1737.696667782
Atomization free energy at 298.15 K (kcal/mol): -1596.005135582