Molecule SMILES: CC(C)C(C)(C(C)C)O
Rotational constants A, B, C (GHz): 2.11799, 1.21007, 1.06967
Dipole moment mu (Debye): 1.3748
Isotropic polarizability alpha (Bohr^3): 91.34
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1384.2134
Zero-point vibrational energy (Hartree): 0.248748
Internal energy at 0 K (Hartree): -390.705719
Internal energy at 298.15 K (Hartree): -390.693785
Enthalpy at 298.15 K (Hartree): -390.692841
Free energy at 298.15 K (Hartree): -390.741559
Heat capacity at 298.15 K (cal/mol K): 45.688
Atomization energy at 0 K (kcal/mol): -2423.47113345
Atomization energy at 298.15 K (kcal/mol): -2439.9783852041
Atomization enthalpy at 298.15 K (kcal/mol): -2455.391261262
Atomization free energy at 298.15 K (kcal/mol): -2243.2223107451