Molecule SMILES: CCc1cnoc(=O)n1
Rotational constants A, B, C (GHz): 2.97731, 1.32686, 0.92824
Dipole moment mu (Debye): 5.7775
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1203.7035
Zero-point vibrational energy (Hartree): 0.111509
Internal energy at 0 K (Hartree): -453.950609
Internal energy at 298.15 K (Hartree): -453.942475
Enthalpy at 298.15 K (Hartree): -453.941531
Free energy at 298.15 K (Hartree): -453.984237
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1517.461716579
Atomization energy at 298.15 K (kcal/mol): -1525.688987078
Atomization enthalpy at 298.15 K (kcal/mol): -1533.985911076
Atomization free energy at 298.15 K (kcal/mol): -1415.178377088