Molecule SMILES: CC(C)n1cn[nH]c1=O
Rotational constants A, B, C (GHz): 2.66304, 1.34062, 1.10817
Dipole moment mu (Debye): 2.8212
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1162.6855
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -435.318668
Internal energy at 298.15 K (Hartree): -435.309801
Enthalpy at 298.15 K (Hartree): -435.308856
Free energy at 298.15 K (Hartree): -435.352864
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1735.808493201
Atomization energy at 298.15 K (kcal/mol): -1746.241457835
Atomization enthalpy at 298.15 K (kcal/mol): -1756.316742339
Atomization free energy at 298.15 K (kcal/mol): -1613.773052917