Molecule SMILES: CCn1c(=O)[nH]nc1O
Rotational constants A, B, C (GHz): 2.08816, 1.86115, 1.05894
Dipole moment mu (Debye): 3.0079
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1100.4323
Zero-point vibrational energy (Hartree): 0.125099
Internal energy at 0 K (Hartree): -471.256492
Internal energy at 298.15 K (Hartree): -471.247691
Enthalpy at 298.15 K (Hartree): -471.246746
Free energy at 298.15 K (Hartree): -471.29058
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1560.459260768
Atomization energy at 298.15 K (kcal/mol): -1569.155907999
Atomization enthalpy at 298.15 K (kcal/mol): -1578.045200493
Atomization free energy at 298.15 K (kcal/mol): -1451.470987612