Molecule SMILES: Cc1cncoc1=O
Rotational constants A, B, C (GHz): 3.38694, 2.35959, 1.40268
Dipole moment mu (Debye): 2.139
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 820.6125
Zero-point vibrational energy (Hartree): 0.096453
Internal energy at 0 K (Hartree): -398.665876
Internal energy at 298.15 K (Hartree): -398.659165
Enthalpy at 298.15 K (Hartree): -398.658221
Free energy at 298.15 K (Hartree): -398.696835
Heat capacity at 298.15 K (cal/mol K): 24.438
Atomization energy at 0 K (kcal/mol): -1391.5840386881
Atomization energy at 298.15 K (kcal/mol): -1398.927149006
Atomization enthalpy at 298.15 K (kcal/mol): -1406.0387085031
Atomization free energy at 298.15 K (kcal/mol): -1303.746583886