Molecule SMILES: O=CCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.73079, 0.99158, 0.94909
Dipole moment mu (Debye): 3.4402
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1236.2058
Zero-point vibrational energy (Hartree): 0.135102
Internal energy at 0 K (Hartree): -421.759141
Internal energy at 298.15 K (Hartree): -421.751521
Enthalpy at 298.15 K (Hartree): -421.750577
Free energy at 298.15 K (Hartree): -421.792559
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1694.5221660551
Atomization energy at 298.15 K (kcal/mol): -1704.8503366861
Atomization enthalpy at 298.15 K (kcal/mol): -1714.333252694
Atomization free energy at 298.15 K (kcal/mol): -1579.3523017401