Molecule SMILES: COCC1CC11CCC1
Rotational constants A, B, C (GHz): 4.49796, 0.75222, 0.71066
Dipole moment mu (Debye): 1.0562
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1701.378
Zero-point vibrational energy (Hartree): 0.204815
Internal energy at 0 K (Hartree): -388.253447
Internal energy at 298.15 K (Hartree): -388.243605
Enthalpy at 298.15 K (Hartree): -388.242661
Free energy at 298.15 K (Hartree): -388.289041
Heat capacity at 298.15 K (cal/mol K): 36.007
Atomization energy at 0 K (kcal/mol): -2140.35162283
Atomization energy at 298.15 K (kcal/mol): -2154.6174124361
Atomization enthalpy at 298.15 K (kcal/mol): -2167.658304474
Atomization free energy at 298.15 K (kcal/mol): -1986.6903564551