Molecule SMILES: CC(O)C1=COC=N1
Rotational constants A, B, C (GHz): 4.62022, 1.41469, 1.33944
Dipole moment mu (Debye): 1.9596
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 946.9814
Zero-point vibrational energy (Hartree): 0.119516
Internal energy at 0 K (Hartree): -399.829091
Internal energy at 298.15 K (Hartree): -399.821672
Enthalpy at 298.15 K (Hartree): -399.820728
Free energy at 298.15 K (Hartree): -399.861284
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1493.6603002091
Atomization energy at 298.15 K (kcal/mol): -1502.336239643
Atomization enthalpy at 298.15 K (kcal/mol): -1510.63379115
Atomization free energy at 298.15 K (kcal/mol): -1393.226229741