Molecule SMILES: CCCC1(C)CCO1
Rotational constants A, B, C (GHz): 3.62287, 1.21195, 1.10932
Dipole moment mu (Debye): 1.5055
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1217.2333
Zero-point vibrational energy (Hartree): 0.199055
Internal energy at 0 K (Hartree): -350.202387
Internal energy at 298.15 K (Hartree): -350.192991
Enthalpy at 298.15 K (Hartree): -350.192047
Free energy at 298.15 K (Hartree): -350.236799
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -2012.159064238
Atomization energy at 298.15 K (kcal/mol): -2025.8155426051
Atomization enthalpy at 298.15 K (kcal/mol): -2038.264066147
Atomization free energy at 298.15 K (kcal/mol): -1866.8832006301