Molecule SMILES: CC(C=O)C1(C)OC1C
Rotational constants A, B, C (GHz): 1.95489, 1.40289, 1.18193
Dipole moment mu (Debye): 1.315
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1217.4179
Zero-point vibrational energy (Hartree): 0.178126
Internal energy at 0 K (Hartree): -424.229652
Internal energy at 298.15 K (Hartree): -424.219013
Enthalpy at 298.15 K (Hartree): -424.218068
Free energy at 298.15 K (Hartree): -424.265509
Heat capacity at 298.15 K (cal/mol K): 38.012
Atomization energy at 0 K (kcal/mol): -1989.0868133261
Atomization energy at 298.15 K (kcal/mol): -2001.0747452621
Atomization enthalpy at 298.15 K (kcal/mol): -2012.929017781
Atomization free energy at 298.15 K (kcal/mol): -1848.705519918