Molecule SMILES: C1COCCC1O
Rotational constants A, B, C (GHz): 4.64427, 2.25828, 1.6549
Dipole moment mu (Debye): 1.7486
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 759.6757
Zero-point vibrational energy (Hartree): 0.15025
Internal energy at 0 K (Hartree): -346.86164
Internal energy at 298.15 K (Hartree): -346.85499
Enthalpy at 298.15 K (Hartree): -346.854046
Free energy at 298.15 K (Hartree): -346.891859
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1566.1946930281
Atomization energy at 298.15 K (kcal/mol): -1577.130292371
Atomization enthalpy at 298.15 K (kcal/mol): -1586.614463397
Atomization free energy at 298.15 K (kcal/mol): -1453.90070246