Molecule SMILES: O=C1C2CCOC1CO2
Rotational constants A, B, C (GHz): 2.24458, 1.84766, 1.78975
Dipole moment mu (Debye): 2.1562
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 902.2903
Zero-point vibrational energy (Hartree): 0.138126
Internal energy at 0 K (Hartree): -458.972019
Internal energy at 298.15 K (Hartree): -458.965018
Enthalpy at 298.15 K (Hartree): -458.964074
Free energy at 298.15 K (Hartree): -459.003296
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1691.4291741941
Atomization energy at 298.15 K (kcal/mol): -1702.145145387
Atomization enthalpy at 298.15 K (kcal/mol): -1711.628061395
Atomization free energy at 298.15 K (kcal/mol): -1574.659789438