Molecule SMILES: CC(C)(C)CC(C)(C)O
Rotational constants A, B, C (GHz): 2.37108, 1.01664, 1.00488
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1466.7704
Zero-point vibrational energy (Hartree): 0.247946
Internal energy at 0 K (Hartree): -390.70632
Internal energy at 298.15 K (Hartree): -390.694414
Enthalpy at 298.15 K (Hartree): -390.69347
Free energy at 298.15 K (Hartree): -390.742247
Heat capacity at 298.15 K (cal/mol K): 46.026
Atomization energy at 0 K (kcal/mol): -2423.8482663591
Atomization energy at 298.15 K (kcal/mol): -2440.3730883651
Atomization enthalpy at 298.15 K (kcal/mol): -2455.785964423
Atomization free energy at 298.15 K (kcal/mol): -2243.6540369371