Molecule SMILES: CCC(C)(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.3338, 1.19546, 1.13384
Dipole moment mu (Debye): 1.6271
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1313.1049
Zero-point vibrational energy (Hartree): 0.225997
Internal energy at 0 K (Hartree): -389.482565
Internal energy at 298.15 K (Hartree): -389.471598
Enthalpy at 298.15 K (Hartree): -389.470654
Free energy at 298.15 K (Hartree): -389.518278
Heat capacity at 298.15 K (cal/mol K): 41.728
Atomization energy at 0 K (kcal/mol): -2283.7826099781
Atomization energy at 298.15 K (kcal/mol): -2299.1195574471
Atomization enthalpy at 298.15 K (kcal/mol): -2313.346441495
Atomization free energy at 298.15 K (kcal/mol): -2116.8250554021