Molecule SMILES: OC12CCC1=CCOC2
Rotational constants A, B, C (GHz): 2.70851, 1.6843, 1.28859
Dipole moment mu (Debye): 1.7576
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1030.2917
Zero-point vibrational energy (Hartree): 0.160409
Internal energy at 0 K (Hartree): -423.010063
Internal energy at 298.15 K (Hartree): -423.002308
Enthalpy at 298.15 K (Hartree): -423.001364
Free energy at 298.15 K (Hartree): -423.041875
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1851.6353594391
Atomization energy at 298.15 K (kcal/mol): -1863.6559218431
Atomization enthalpy at 298.15 K (kcal/mol): -1874.324829861
Atomization free energy at 298.15 K (kcal/mol): -1722.0867538981