Molecule SMILES: C1CC23OC2CCC=C13
Rotational constants A, B, C (GHz): 2.82713, 1.77848, 1.26321
Dipole moment mu (Debye): 1.7737
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1029.2954
Zero-point vibrational energy (Hartree): 0.160908
Internal energy at 0 K (Hartree): -385.873638
Internal energy at 298.15 K (Hartree): -385.866326
Enthalpy at 298.15 K (Hartree): -385.865381
Free energy at 298.15 K (Hartree): -385.905047
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1902.7032968771
Atomization energy at 298.15 K (kcal/mol): -1915.002473277
Atomization enthalpy at 298.15 K (kcal/mol): -1925.670753786
Atomization free energy at 298.15 K (kcal/mol): -1773.157828881