Molecule SMILES: CC1(CO1)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.14387, 1.19071, 0.99004
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1214.9636
Zero-point vibrational energy (Hartree): 0.133095
Internal energy at 0 K (Hartree): -458.929271
Internal energy at 298.15 K (Hartree): -458.920293
Enthalpy at 298.15 K (Hartree): -458.919349
Free energy at 298.15 K (Hartree): -458.963804
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1664.6044194621
Atomization energy at 298.15 K (kcal/mol): -1674.0798053621
Atomization enthalpy at 298.15 K (kcal/mol): -1683.5627213701
Atomization free energy at 298.15 K (kcal/mol): -1549.8782040101