Molecule SMILES: CC(C)n1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 2.67752, 1.37187, 1.13218
Dipole moment mu (Debye): 0.8196
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1132.7891
Zero-point vibrational energy (Hartree): 0.136167
Internal energy at 0 K (Hartree): -451.338563
Internal energy at 298.15 K (Hartree): -451.329843
Enthalpy at 298.15 K (Hartree): -451.328899
Free energy at 298.15 K (Hartree): -451.372582
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1599.688613412
Atomization energy at 298.15 K (kcal/mol): -1609.324641616
Atomization enthalpy at 298.15 K (kcal/mol): -1618.807557624
Atomization free energy at 298.15 K (kcal/mol): -1483.919478002