Molecule SMILES: O=C1CC2OC12C1CO1
Rotational constants A, B, C (GHz): 2.83265, 1.51182, 1.17693
Dipole moment mu (Debye): 2.0274
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1038.4223
Zero-point vibrational energy (Hartree): 0.110775
Internal energy at 0 K (Hartree): -457.706802
Internal energy at 298.15 K (Hartree): -457.699099
Enthalpy at 298.15 K (Hartree): -457.698154
Free energy at 298.15 K (Hartree): -457.739619
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1525.3457396551
Atomization energy at 298.15 K (kcal/mol): -1533.844094042
Atomization enthalpy at 298.15 K (kcal/mol): -1542.140390531
Atomization free energy at 298.15 K (kcal/mol): -1422.913680531