Molecule SMILES: CCCCCC(O)CO
Rotational constants A, B, C (GHz): 5.99549, 0.45493, 0.43756
Dipole moment mu (Debye): 2.3937
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 2556.4377
Zero-point vibrational energy (Hartree): 0.227023
Internal energy at 0 K (Hartree): -426.633594
Internal energy at 298.15 K (Hartree): -426.622003
Enthalpy at 298.15 K (Hartree): -426.621059
Free energy at 298.15 K (Hartree): -426.6714
Heat capacity at 298.15 K (cal/mol K): 41.492
Atomization energy at 0 K (kcal/mol): -2241.8788139761
Atomization energy at 298.15 K (kcal/mol): -2256.8235683201
Atomization enthalpy at 298.15 K (kcal/mol): -2271.050452368
Atomization free energy at 298.15 K (kcal/mol): -2075.9786120651