Molecule SMILES: CC1(O)CC2OCC2=C1
Rotational constants A, B, C (GHz): 3.618, 1.20071, 1.14251
Dipole moment mu (Debye): 2.3255
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1149.906
Zero-point vibrational energy (Hartree): 0.158483
Internal energy at 0 K (Hartree): -422.990501
Internal energy at 298.15 K (Hartree): -422.982144
Enthalpy at 298.15 K (Hartree): -422.9812
Free energy at 298.15 K (Hartree): -423.02303
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1839.3600283811
Atomization energy at 298.15 K (kcal/mol): -1851.0028303671
Atomization enthalpy at 298.15 K (kcal/mol): -1861.671738385
Atomization free energy at 298.15 K (kcal/mol): -1710.261346793