Molecule SMILES: CCCC(C)CO
Rotational constants A, B, C (GHz): 6.06909, 1.09287, 0.98659
Dipole moment mu (Debye): 1.2822
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1233.9153
Zero-point vibrational energy (Hartree): 0.192959
Internal energy at 0 K (Hartree): -312.12682
Internal energy at 298.15 K (Hartree): -312.117231
Enthalpy at 298.15 K (Hartree): -312.116287
Free energy at 298.15 K (Hartree): -312.161168
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1868.588142583
Atomization energy at 298.15 K (kcal/mol): -1881.2343314601
Atomization enthalpy at 298.15 K (kcal/mol): -1893.090486506
Atomization free energy at 298.15 K (kcal/mol): -1732.399236804