Molecule SMILES: C1C2C1C13CC21CCO3
Rotational constants A, B, C (GHz): 3.59275, 1.59762, 1.51328
Dipole moment mu (Debye): 1.2859
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 953.1068
Zero-point vibrational energy (Hartree): 0.161011
Internal energy at 0 K (Hartree): -385.804691
Internal energy at 298.15 K (Hartree): -385.797838
Enthalpy at 298.15 K (Hartree): -385.796894
Free energy at 298.15 K (Hartree): -385.835414
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1859.4384338541
Atomization energy at 298.15 K (kcal/mol): -1872.0256368851
Atomization enthalpy at 298.15 K (kcal/mol): -1882.694544903
Atomization free energy at 298.15 K (kcal/mol): -1729.4624946841