Molecule SMILES: O=C1CCC=CC2OC12
Rotational constants A, B, C (GHz): 2.33731, 1.80655, 1.30687
Dipole moment mu (Debye): 2.2251
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1003.7969
Zero-point vibrational energy (Hartree): 0.137025
Internal energy at 0 K (Hartree): -421.829583
Internal energy at 298.15 K (Hartree): -421.822114
Enthalpy at 298.15 K (Hartree): -421.82117
Free energy at 298.15 K (Hartree): -421.861704
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1738.7251550331
Atomization energy at 298.15 K (kcal/mol): -1749.1480795231
Atomization enthalpy at 298.15 K (kcal/mol): -1758.630995531
Atomization free energy at 298.15 K (kcal/mol): -1622.741411545