Molecule SMILES: CCCC1CCOCO1
Rotational constants A, B, C (GHz): 4.15174, 0.81132, 0.7154
Dipole moment mu (Debye): 1.7058
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3492
Electronic spatial extent r2 (Bohr^2): 1655.6184
Zero-point vibrational energy (Hartree): 0.206755
Internal energy at 0 K (Hartree): -425.441424
Internal energy at 298.15 K (Hartree): -425.432081
Enthalpy at 298.15 K (Hartree): -425.431137
Free energy at 298.15 K (Hartree): -425.476005
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -2121.6330293601
Atomization energy at 298.15 K (kcal/mol): -2136.2113184481
Atomization enthalpy at 298.15 K (kcal/mol): -2149.252210486
Atomization free energy at 298.15 K (kcal/mol): -1967.0800726961