Molecule SMILES: C1C2C3OC4C2C1C34
Rotational constants A, B, C (GHz): 4.48375, 2.60546, 2.37334
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 650.9147
Zero-point vibrational energy (Hartree): 0.134142
Internal energy at 0 K (Hartree): -346.542499
Internal energy at 298.15 K (Hartree): -346.537635
Enthalpy at 298.15 K (Hartree): -346.53669
Free energy at 298.15 K (Hartree): -346.571111
Heat capacity at 298.15 K (cal/mol K): 21.555
Atomization energy at 0 K (kcal/mol): -1599.1012649881
Atomization energy at 298.15 K (kcal/mol): -1610.2702976791
Atomization enthalpy at 298.15 K (kcal/mol): -1619.160217682
Atomization free energy at 298.15 K (kcal/mol): -1490.298734496