Molecule SMILES: CCC(C)(C)CCCO
Rotational constants A, B, C (GHz): 3.64818, 0.62122, 0.61043
Dipole moment mu (Debye): 1.351
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 2007.444
Zero-point vibrational energy (Hartree): 0.249166
Internal energy at 0 K (Hartree): -390.699548
Internal energy at 298.15 K (Hartree): -390.6873
Enthalpy at 298.15 K (Hartree): -390.686356
Free energy at 298.15 K (Hartree): -390.73753
Heat capacity at 298.15 K (cal/mol K): 44.467
Atomization energy at 0 K (kcal/mol): -2419.5987754111
Atomization energy at 298.15 K (kcal/mol): -2435.9089893391
Atomization enthalpy at 298.15 K (kcal/mol): -2451.321865397
Atomization free energy at 298.15 K (kcal/mol): -2240.6940769841