Molecule SMILES: OCCCC1CCC1O
Rotational constants A, B, C (GHz): 3.5136, 0.67701, 0.60975
Dipole moment mu (Debye): 1.6082
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1866.0655
Zero-point vibrational energy (Hartree): 0.204666
Internal energy at 0 K (Hartree): -425.4078
Internal energy at 298.15 K (Hartree): -425.397301
Enthalpy at 298.15 K (Hartree): -425.396357
Free energy at 298.15 K (Hartree): -425.444106
Heat capacity at 298.15 K (cal/mol K): 38.051
Atomization energy at 0 K (kcal/mol): -2100.5336667441
Atomization energy at 298.15 K (kcal/mol): -2114.3865554281
Atomization enthalpy at 298.15 K (kcal/mol): -2127.427447466
Atomization free energy at 298.15 K (kcal/mol): -1947.063163105