Molecule SMILES: O=C1C=CC2CCOC12
Rotational constants A, B, C (GHz): 2.79195, 1.768, 1.27707
Dipole moment mu (Debye): 4.5776
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 985.4334
Zero-point vibrational energy (Hartree): 0.138555
Internal energy at 0 K (Hartree): -421.862061
Internal energy at 298.15 K (Hartree): -421.85498
Enthalpy at 298.15 K (Hartree): -421.854035
Free energy at 298.15 K (Hartree): -421.894096
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1759.1053923351
Atomization energy at 298.15 K (kcal/mol): -1769.7717903171
Atomization enthalpy at 298.15 K (kcal/mol): -1779.254078816
Atomization free energy at 298.15 K (kcal/mol): -1643.0676830731