Molecule SMILES: CCCCC1(COC1)O
Rotational constants A, B, C (GHz): 3.53499, 0.72317, 0.68899
Dipole moment mu (Debye): 0.7613
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1768.2723
Zero-point vibrational energy (Hartree): 0.203699
Internal energy at 0 K (Hartree): -425.410697
Internal energy at 298.15 K (Hartree): -425.400237
Enthalpy at 298.15 K (Hartree): -425.399293
Free energy at 298.15 K (Hartree): -425.447031
Heat capacity at 298.15 K (cal/mol K): 37.918
Atomization energy at 0 K (kcal/mol): -2102.3515603171
Atomization energy at 298.15 K (kcal/mol): -2116.2289218521
Atomization enthalpy at 298.15 K (kcal/mol): -2129.2698138901
Atomization free energy at 298.15 K (kcal/mol): -1948.89862693