Molecule SMILES: COCC1CCC1
Rotational constants A, B, C (GHz): 7.75867, 1.28533, 1.17847
Dipole moment mu (Debye): 0.9237
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1055.0762
Zero-point vibrational energy (Hartree): 0.171553
Internal energy at 0 K (Hartree): -310.897684
Internal energy at 298.15 K (Hartree): -310.889761
Enthalpy at 298.15 K (Hartree): -310.888817
Free energy at 298.15 K (Hartree): -310.930214
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1725.1458602731
Atomization energy at 298.15 K (kcal/mol): -1737.060373656
Atomization enthalpy at 298.15 K (kcal/mol): -1747.730536692
Atomization free energy at 298.15 K (kcal/mol): -1601.187104904