Molecule SMILES: COCCCC1CCC1
Rotational constants A, B, C (GHz): 6.28294, 0.50231, 0.48269
Dipole moment mu (Debye): 0.9472
Isotropic polarizability alpha (Bohr^3): 91.26
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 2357.5736
Zero-point vibrational energy (Hartree): 0.22831
Internal energy at 0 K (Hartree): -389.474585
Internal energy at 298.15 K (Hartree): -389.463946
Enthalpy at 298.15 K (Hartree): -389.463002
Free energy at 298.15 K (Hartree): -389.511635
Heat capacity at 298.15 K (cal/mol K): 37.969
Atomization energy at 0 K (kcal/mol): -2278.775088158
Atomization energy at 298.15 K (kcal/mol): -2294.3178585791
Atomization enthalpy at 298.15 K (kcal/mol): -2308.544742627
Atomization free energy at 298.15 K (kcal/mol): -2112.656513115