Molecule SMILES: CCCCCCOC=O
Rotational constants A, B, C (GHz): 7.51138, 0.3937, 0.38573
Dipole moment mu (Debye): 4.3205
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 2803.5423
Zero-point vibrational energy (Hartree): 0.203473
Internal energy at 0 K (Hartree): -425.461928
Internal energy at 298.15 K (Hartree): -425.450683
Enthalpy at 298.15 K (Hartree): -425.449739
Free energy at 298.15 K (Hartree): -425.500573
Heat capacity at 298.15 K (cal/mol K): 38.21
Atomization energy at 0 K (kcal/mol): -2134.4994738961
Atomization energy at 298.15 K (kcal/mol): -2147.8842408661
Atomization enthalpy at 298.15 K (kcal/mol): -2160.9251329041
Atomization free energy at 298.15 K (kcal/mol): -1982.496713808