Molecule SMILES: O=C1COC2CC1C=C2
Rotational constants A, B, C (GHz): 2.74223, 1.82977, 1.49523
Dipole moment mu (Debye): 2.5715
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 918.8693
Zero-point vibrational energy (Hartree): 0.138357
Internal energy at 0 K (Hartree): -421.846338
Internal energy at 298.15 K (Hartree): -421.839491
Enthalpy at 298.15 K (Hartree): -421.838546
Free energy at 298.15 K (Hartree): -421.877541
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1749.2390683281
Atomization energy at 298.15 K (kcal/mol): -1760.052303416
Atomization enthalpy at 298.15 K (kcal/mol): -1769.534591915
Atomization free energy at 298.15 K (kcal/mol): -1632.679271578