Molecule SMILES: COCC1(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.10905, 1.08468, 0.99346
Dipole moment mu (Debye): 0.9415
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1450.6985
Zero-point vibrational energy (Hartree): 0.22613
Internal energy at 0 K (Hartree): -389.47633
Internal energy at 298.15 K (Hartree): -389.464867
Enthalpy at 298.15 K (Hartree): -389.463923
Free energy at 298.15 K (Hartree): -389.512769
Heat capacity at 298.15 K (cal/mol K): 41.429
Atomization energy at 0 K (kcal/mol): -2279.8700913631
Atomization energy at 298.15 K (kcal/mol): -2294.8957943681
Atomization enthalpy at 298.15 K (kcal/mol): -2309.122678416
Atomization free energy at 298.15 K (kcal/mol): -2113.368108321