Molecule SMILES: O=C1CC2C3COC1C23
Rotational constants A, B, C (GHz): 2.98883, 1.80705, 1.47131
Dipole moment mu (Debye): 3.9377
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 915.1843
Zero-point vibrational energy (Hartree): 0.13841
Internal energy at 0 K (Hartree): -421.840373
Internal energy at 298.15 K (Hartree): -421.833662
Enthalpy at 298.15 K (Hartree): -421.832718
Free energy at 298.15 K (Hartree): -421.871633
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1745.4959771431
Atomization energy at 298.15 K (kcal/mol): -1756.394553455
Atomization enthalpy at 298.15 K (kcal/mol): -1765.877469463
Atomization free energy at 298.15 K (kcal/mol): -1628.9719484061