Molecule SMILES: CC1(O)CC2(CCO2)C1
Rotational constants A, B, C (GHz): 3.6591, 1.11705, 1.00999
Dipole moment mu (Debye): 1.0653
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1257.8062
Zero-point vibrational energy (Hartree): 0.18086
Internal energy at 0 K (Hartree): -424.203723
Internal energy at 298.15 K (Hartree): -424.194607
Enthalpy at 298.15 K (Hartree): -424.193663
Free energy at 298.15 K (Hartree): -424.237439
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -1972.8161324651
Atomization energy at 298.15 K (kcal/mol): -1985.7597606081
Atomization enthalpy at 298.15 K (kcal/mol): -1997.614660636
Atomization free energy at 298.15 K (kcal/mol): -1831.0913422881