Molecule SMILES: CC(C)c1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 3.9288, 1.0385, 0.87702
Dipole moment mu (Debye): 3.3989
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1328.6676
Zero-point vibrational energy (Hartree): 0.1484
Internal energy at 0 K (Hartree): -435.325444
Internal energy at 298.15 K (Hartree): -435.316402
Enthalpy at 298.15 K (Hartree): -435.315457
Free energy at 298.15 K (Hartree): -435.359625
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -1740.060494185
Atomization energy at 298.15 K (kcal/mol): -1750.383644744
Atomization enthalpy at 298.15 K (kcal/mol): -1760.458929248
Atomization free energy at 298.15 K (kcal/mol): -1618.0156412661