Molecule SMILES: CC(CO)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.57453, 0.95839, 0.82887
Dipole moment mu (Debye): 1.0547
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1503.0893
Zero-point vibrational energy (Hartree): 0.202625
Internal energy at 0 K (Hartree): -425.4111
Internal energy at 298.15 K (Hartree): -425.40013
Enthalpy at 298.15 K (Hartree): -425.399186
Free energy at 298.15 K (Hartree): -425.44685
Heat capacity at 298.15 K (cal/mol K): 40.768
Atomization energy at 0 K (kcal/mol): -2102.604446444
Atomization energy at 298.15 K (kcal/mol): -2116.161778389
Atomization enthalpy at 298.15 K (kcal/mol): -2129.202670427
Atomization free energy at 298.15 K (kcal/mol): -1948.785047801