Molecule SMILES: CCc1n[nH]c(=O)n1C
Rotational constants A, B, C (GHz): 3.29075, 1.23904, 0.91546
Dipole moment mu (Debye): 3.2383
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1262.4854
Zero-point vibrational energy (Hartree): 0.14834
Internal energy at 0 K (Hartree): -435.324573
Internal energy at 298.15 K (Hartree): -435.315323
Enthalpy at 298.15 K (Hartree): -435.314379
Free energy at 298.15 K (Hartree): -435.358892
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1739.513933846
Atomization energy at 298.15 K (kcal/mol): -1749.706562533
Atomization enthalpy at 298.15 K (kcal/mol): -1759.782474546
Atomization free energy at 298.15 K (kcal/mol): -1617.555677169