Molecule SMILES: CC1OC1(C)CCC=O
Rotational constants A, B, C (GHz): 4.5014, 0.69002, 0.6521
Dipole moment mu (Debye): 3.2623
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1753.2156
Zero-point vibrational energy (Hartree): 0.178488
Internal energy at 0 K (Hartree): -424.229099
Internal energy at 298.15 K (Hartree): -424.218445
Enthalpy at 298.15 K (Hartree): -424.217501
Free energy at 298.15 K (Hartree): -424.265951
Heat capacity at 298.15 K (cal/mol K): 37.305
Atomization energy at 0 K (kcal/mol): -1988.7398008491
Atomization energy at 298.15 K (kcal/mol): -2000.71832015
Atomization enthalpy at 298.15 K (kcal/mol): -2012.573220178
Atomization free energy at 298.15 K (kcal/mol): -1848.9828788961