Molecule SMILES: OC12CC3OC1C2C=C3
Rotational constants A, B, C (GHz): 2.98016, 1.81125, 1.6389
Dipole moment mu (Debye): 0.9548
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 883.1937
Zero-point vibrational energy (Hartree): 0.138194
Internal energy at 0 K (Hartree): -421.818446
Internal energy at 298.15 K (Hartree): -421.811878
Enthalpy at 298.15 K (Hartree): -421.810934
Free energy at 298.15 K (Hartree): -421.848815
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1731.7365873001
Atomization energy at 298.15 K (kcal/mol): -1742.724897399
Atomization enthalpy at 298.15 K (kcal/mol): -1752.207813407
Atomization free energy at 298.15 K (kcal/mol): -1614.653448044