Molecule SMILES: COCC(C)CC(C)C
Rotational constants A, B, C (GHz): 3.52743, 0.61795, 0.60295
Dipole moment mu (Debye): 0.8909
Isotropic polarizability alpha (Bohr^3): 93.99
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 2063.5956
Zero-point vibrational energy (Hartree): 0.249135
Internal energy at 0 K (Hartree): -390.696302
Internal energy at 298.15 K (Hartree): -390.684166
Enthalpy at 298.15 K (Hartree): -390.683222
Free energy at 298.15 K (Hartree): -390.734247
Heat capacity at 298.15 K (cal/mol K): 43.463
Atomization energy at 0 K (kcal/mol): -2417.5618811971
Atomization energy at 298.15 K (kcal/mol): -2433.9423761331
Atomization enthalpy at 298.15 K (kcal/mol): -2449.355252191
Atomization free energy at 298.15 K (kcal/mol): -2238.6339649371