Molecule SMILES: CC1(O)CC(O)C1C=O
Rotational constants A, B, C (GHz): 1.81602, 1.76215, 1.18175
Dipole moment mu (Debye): 2.7327
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1116.7092
Zero-point vibrational energy (Hartree): 0.155853
Internal energy at 0 K (Hartree): -460.157453
Internal energy at 298.15 K (Hartree): -460.147768
Enthalpy at 298.15 K (Hartree): -460.146823
Free energy at 298.15 K (Hartree): -460.191753
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1807.4480581861
Atomization energy at 298.15 K (kcal/mol): -1818.2569007111
Atomization enthalpy at 298.15 K (kcal/mol): -1828.92518122
Atomization free energy at 298.15 K (kcal/mol): -1679.204671365