Molecule SMILES: CC(C)C1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.01677, 1.51896, 0.95458
Dipole moment mu (Debye): 4.0824
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1285.5975
Zero-point vibrational energy (Hartree): 0.180966
Internal energy at 0 K (Hartree): -424.27057
Internal energy at 298.15 K (Hartree): -424.260773
Enthalpy at 298.15 K (Hartree): -424.259829
Free energy at 298.15 K (Hartree): -424.305211
Heat capacity at 298.15 K (cal/mol K): 36.091
Atomization energy at 0 K (kcal/mol): -2014.7632265881
Atomization energy at 298.15 K (kcal/mol): -2027.2795211021
Atomization enthalpy at 298.15 K (kcal/mol): -2039.1344211301
Atomization free energy at 298.15 K (kcal/mol): -1873.6188822361