Molecule SMILES: CCCC(OC)C1CO1
Rotational constants A, B, C (GHz): 2.38164, 0.9798, 0.75431
Dipole moment mu (Debye): 2.4828
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1605.0695
Zero-point vibrational energy (Hartree): 0.203334
Internal energy at 0 K (Hartree): -425.395603
Internal energy at 298.15 K (Hartree): -425.384877
Enthalpy at 298.15 K (Hartree): -425.383933
Free energy at 298.15 K (Hartree): -425.432136
Heat capacity at 298.15 K (cal/mol K): 37.989
Atomization energy at 0 K (kcal/mol): -2092.8799394711
Atomization energy at 298.15 K (kcal/mol): -2106.5903836121
Atomization enthalpy at 298.15 K (kcal/mol): -2119.6312756501
Atomization free energy at 298.15 K (kcal/mol): -1939.551880375