Molecule SMILES: COCC1CCC1C
Rotational constants A, B, C (GHz): 3.57308, 1.19041, 0.99684
Dipole moment mu (Debye): 0.97
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1270.8077
Zero-point vibrational energy (Hartree): 0.19961
Internal energy at 0 K (Hartree): -350.186593
Internal energy at 298.15 K (Hartree): -350.177317
Enthalpy at 298.15 K (Hartree): -350.176373
Free energy at 298.15 K (Hartree): -350.220696
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -2002.2481870921
Atomization energy at 298.15 K (kcal/mol): -2015.979966539
Atomization enthalpy at 298.15 K (kcal/mol): -2028.428490081
Atomization free energy at 298.15 K (kcal/mol): -1856.778423203