Molecule SMILES: CC(O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.64206, 1.77123, 1.42425
Dipole moment mu (Debye): 2.7527
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 991.3534
Zero-point vibrational energy (Hartree): 0.174866
Internal energy at 0 K (Hartree): -386.127396
Internal energy at 298.15 K (Hartree): -386.118031
Enthalpy at 298.15 K (Hartree): -386.117086
Free energy at 298.15 K (Hartree): -386.160635
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -1828.76830397
Atomization energy at 298.15 K (kcal/mol): -1840.666502119
Atomization enthalpy at 298.15 K (kcal/mol): -1851.928406142
Atomization free energy at 298.15 K (kcal/mol): -1695.871310405