Molecule SMILES: C1C2C3COC4C1C2C34
Rotational constants A, B, C (GHz): 2.86032, 2.10317, 1.99302
Dipole moment mu (Debye): 1.5578
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 829.1731
Zero-point vibrational energy (Hartree): 0.163553
Internal energy at 0 K (Hartree): -385.850527
Internal energy at 298.15 K (Hartree): -385.844684
Enthalpy at 298.15 K (Hartree): -385.84374
Free energy at 298.15 K (Hartree): -385.880341
Heat capacity at 298.15 K (cal/mol K): 25.866
Atomization energy at 0 K (kcal/mol): -1888.200936378
Atomization energy at 298.15 K (kcal/mol): -1901.421923499
Atomization enthalpy at 298.15 K (kcal/mol): -1912.090831517
Atomization free energy at 298.15 K (kcal/mol): -1757.654591527