Molecule SMILES: COCC(C)C1CCC1
Rotational constants A, B, C (GHz): 3.40411, 0.78195, 0.66883
Dipole moment mu (Debye): 0.9855
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1776.7709
Zero-point vibrational energy (Hartree): 0.227928
Internal energy at 0 K (Hartree): -389.47599
Internal energy at 298.15 K (Hartree): -389.465367
Enthalpy at 298.15 K (Hartree): -389.464423
Free energy at 298.15 K (Hartree): -389.512195
Heat capacity at 298.15 K (cal/mol K): 38.666
Atomization energy at 0 K (kcal/mol): -2279.6567383031
Atomization energy at 298.15 K (kcal/mol): -2295.2095488681
Atomization enthalpy at 298.15 K (kcal/mol): -2309.436432916
Atomization free energy at 298.15 K (kcal/mol): -2113.0079181551