Molecule SMILES: CCCCOC
Rotational constants A, B, C (GHz): 16.48602, 1.20376, 1.16243
Dipole moment mu (Debye): 1.0198
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1051.6942
Zero-point vibrational energy (Hartree): 0.164797
Internal energy at 0 K (Hartree): -272.83072
Internal energy at 298.15 K (Hartree): -272.822537
Enthalpy at 298.15 K (Hartree): -272.821593
Free energy at 298.15 K (Hartree): -272.863117
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1586.973398545
Atomization energy at 298.15 K (kcal/mol): -1597.835579335
Atomization enthalpy at 298.15 K (kcal/mol): -1607.913373875
Atomization free energy at 298.15 K (kcal/mol): -1472.058302884