Molecule SMILES: CCC(=O)c1nnon1
Rotational constants A, B, C (GHz): 4.67594, 1.00654, 0.83671
Dipole moment mu (Debye): 2.8051
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1300.6312
Zero-point vibrational energy (Hartree): 0.098535
Internal energy at 0 K (Hartree): -469.964252
Internal energy at 298.15 K (Hartree): -469.955896
Enthalpy at 298.15 K (Hartree): -469.954951
Free energy at 298.15 K (Hartree): -469.998557
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1377.418650522
Atomization energy at 298.15 K (kcal/mol): -1384.61743377
Atomization enthalpy at 298.15 K (kcal/mol): -1392.320734254
Atomization free energy at 298.15 K (kcal/mol): -1281.9375085911