Molecule SMILES: Cn1cc(oc1=O)N
Rotational constants A, B, C (GHz): 4.07928, 1.79917, 1.26059
Dipole moment mu (Debye): 5.0512
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 912.528
Zero-point vibrational energy (Hartree): 0.107685
Internal energy at 0 K (Hartree): -415.90858
Internal energy at 298.15 K (Hartree): -415.900839
Enthalpy at 298.15 K (Hartree): -415.899895
Free energy at 298.15 K (Hartree): -415.940588
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1394.936191766
Atomization energy at 298.15 K (kcal/mol): -1402.520893049
Atomization enthalpy at 298.15 K (kcal/mol): -1410.225448551
Atomization free energy at 298.15 K (kcal/mol): -1300.7634061