Molecule SMILES: CCCOCCC(C)C
Rotational constants A, B, C (GHz): 5.51818, 0.45764, 0.43632
Dipole moment mu (Debye): 0.8519
Isotropic polarizability alpha (Bohr^3): 94.99
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 2663.6484
Zero-point vibrational energy (Hartree): 0.24926
Internal energy at 0 K (Hartree): -390.70117
Internal energy at 298.15 K (Hartree): -390.688914
Enthalpy at 298.15 K (Hartree): -390.68797
Free energy at 298.15 K (Hartree): -390.740202
Heat capacity at 298.15 K (cal/mol K): 42.997
Atomization energy at 0 K (kcal/mol): -2420.616595009
Atomization energy at 298.15 K (kcal/mol): -2436.921788865
Atomization enthalpy at 298.15 K (kcal/mol): -2452.334664923
Atomization free energy at 298.15 K (kcal/mol): -2242.370781032