Molecule SMILES: CC(O)CC1=NOC=C1
Rotational constants A, B, C (GHz): 4.32091, 0.91923, 0.79147
Dipole moment mu (Debye): 2.8082
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1424.8529
Zero-point vibrational energy (Hartree): 0.147127
Internal energy at 0 K (Hartree): -439.084416
Internal energy at 298.15 K (Hartree): -439.075661
Enthalpy at 298.15 K (Hartree): -439.074717
Free energy at 298.15 K (Hartree): -439.118633
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1749.688364772
Atomization energy at 298.15 K (kcal/mol): -1760.1922379231
Atomization enthalpy at 298.15 K (kcal/mol): -1770.2681499361
Atomization free energy at 298.15 K (kcal/mol): -1628.026292343