Molecule SMILES: O=C1OC2C1C21CCO1
Rotational constants A, B, C (GHz): 4.19706, 1.19693, 1.13916
Dipole moment mu (Debye): 3.5704
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1073.5596
Zero-point vibrational energy (Hartree): 0.112227
Internal energy at 0 K (Hartree): -457.729323
Internal energy at 298.15 K (Hartree): -457.722098
Enthalpy at 298.15 K (Hartree): -457.721153
Free energy at 298.15 K (Hartree): -457.761505
Heat capacity at 298.15 K (cal/mol K): 27.146
Atomization energy at 0 K (kcal/mol): -1539.4778698441
Atomization energy at 298.15 K (kcal/mol): -1548.2761735331
Atomization enthalpy at 298.15 K (kcal/mol): -1556.572470022
Atomization free energy at 298.15 K (kcal/mol): -1436.647342505