Molecule SMILES: CC(C)CCCC1CO1
Rotational constants A, B, C (GHz): 4.59513, 0.54514, 0.5096
Dipole moment mu (Debye): 1.6875
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3467
Electronic spatial extent r2 (Bohr^2): 2241.3596
Zero-point vibrational energy (Hartree): 0.227131
Internal energy at 0 K (Hartree): -389.481978
Internal energy at 298.15 K (Hartree): -389.471034
Enthalpy at 298.15 K (Hartree): -389.47009
Free energy at 298.15 K (Hartree): -389.519141
Heat capacity at 298.15 K (cal/mol K): 39.603
Atomization energy at 0 K (kcal/mol): -2283.4142621951
Atomization energy at 298.15 K (kcal/mol): -2298.7656423711
Atomization enthalpy at 298.15 K (kcal/mol): -2312.992526419
Atomization free energy at 298.15 K (kcal/mol): -2117.3665956691