Molecule SMILES: CCC(CC)C(C)(C)O
Rotational constants A, B, C (GHz): 1.68065, 1.31094, 0.93204
Dipole moment mu (Debye): 1.5339
Isotropic polarizability alpha (Bohr^3): 92.08
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1483.7045
Zero-point vibrational energy (Hartree): 0.248664
Internal energy at 0 K (Hartree): -390.70529
Internal energy at 298.15 K (Hartree): -390.693231
Enthalpy at 298.15 K (Hartree): -390.692287
Free energy at 298.15 K (Hartree): -390.741893
Heat capacity at 298.15 K (cal/mol K): 45.245
Atomization energy at 0 K (kcal/mol): -2423.2019320891
Atomization energy at 298.15 K (kcal/mol): -2439.6307452181
Atomization enthalpy at 298.15 K (kcal/mol): -2455.043621276
Atomization free energy at 298.15 K (kcal/mol): -2243.4318987511