Molecule SMILES: COCC(C)C1CC1
Rotational constants A, B, C (GHz): 4.11405, 1.02372, 0.87475
Dipole moment mu (Debye): 1.0032
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1388.7143
Zero-point vibrational energy (Hartree): 0.198789
Internal energy at 0 K (Hartree): -350.185539
Internal energy at 298.15 K (Hartree): -350.175849
Enthalpy at 298.15 K (Hartree): -350.174905
Free energy at 298.15 K (Hartree): -350.220278
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -2001.586792606
Atomization energy at 298.15 K (kcal/mol): -2015.058783327
Atomization enthalpy at 298.15 K (kcal/mol): -2027.507306869
Atomization free energy at 298.15 K (kcal/mol): -1856.516124441