Molecule SMILES: CC(=O)C(C)(C)C1CO1
Rotational constants A, B, C (GHz): 2.23047, 1.37745, 1.16283
Dipole moment mu (Debye): 2.5207
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1191.5741
Zero-point vibrational energy (Hartree): 0.178872
Internal energy at 0 K (Hartree): -424.228379
Internal energy at 298.15 K (Hartree): -424.218028
Enthalpy at 298.15 K (Hartree): -424.217083
Free energy at 298.15 K (Hartree): -424.263774
Heat capacity at 298.15 K (cal/mol K): 37.812
Atomization energy at 0 K (kcal/mol): -1988.2879943691
Atomization energy at 298.15 K (kcal/mol): -2000.456648897
Atomization enthalpy at 298.15 K (kcal/mol): -2012.310921416
Atomization free energy at 298.15 K (kcal/mol): -1847.6167918031