Molecule SMILES: CC(C)CCCO
Rotational constants A, B, C (GHz): 6.28879, 0.99301, 0.90285
Dipole moment mu (Debye): 1.299
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1317.5841
Zero-point vibrational energy (Hartree): 0.193012
Internal energy at 0 K (Hartree): -312.126356
Internal energy at 298.15 K (Hartree): -312.116803
Enthalpy at 298.15 K (Hartree): -312.115859
Free energy at 298.15 K (Hartree): -312.160781
Heat capacity at 298.15 K (cal/mol K): 33.643
Atomization energy at 0 K (kcal/mol): -1868.296978407
Atomization energy at 298.15 K (kcal/mol): -1880.9657576081
Atomization enthalpy at 298.15 K (kcal/mol): -1892.821912654
Atomization free energy at 298.15 K (kcal/mol): -1732.156390821