Molecule SMILES: C1OC2C3OCC=C1C23
Rotational constants A, B, C (GHz): 3.05296, 1.95672, 1.49564
Dipole moment mu (Debye): 2.1163
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 892.9323
Zero-point vibrational energy (Hartree): 0.138569
Internal energy at 0 K (Hartree): -421.769956
Internal energy at 298.15 K (Hartree): -421.763571
Enthalpy at 298.15 K (Hartree): -421.762627
Free energy at 298.15 K (Hartree): -421.800443
Heat capacity at 298.15 K (cal/mol K): 26.519
Atomization energy at 0 K (kcal/mol): -1701.30867589
Atomization energy at 298.15 K (kcal/mol): -1712.411820136
Atomization enthalpy at 298.15 K (kcal/mol): -1721.894736144
Atomization free energy at 298.15 K (kcal/mol): -1584.299582696