Molecule SMILES: C1CC11OC2CCC=C12
Rotational constants A, B, C (GHz): 3.95803, 1.2812, 1.094
Dipole moment mu (Debye): 1.376
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1152.1963
Zero-point vibrational energy (Hartree): 0.160007
Internal energy at 0 K (Hartree): -385.841966
Internal energy at 298.15 K (Hartree): -385.834452
Enthalpy at 298.15 K (Hartree): -385.833508
Free energy at 298.15 K (Hartree): -385.873799
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1882.8288318291
Atomization energy at 298.15 K (kcal/mol): -1895.001251411
Atomization enthalpy at 298.15 K (kcal/mol): -1905.670159429
Atomization free energy at 298.15 K (kcal/mol): -1753.549427649