Molecule SMILES: C1N2CC11OCC=CC21
Rotational constants A, B, C (GHz): 3.20186, 1.80886, 1.4391
Dipole moment mu (Debye): 1.7732
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 933.4158
Zero-point vibrational energy (Hartree): 0.150342
Internal energy at 0 K (Hartree): -401.858875
Internal energy at 298.15 K (Hartree): -401.852298
Enthalpy at 298.15 K (Hartree): -401.851354
Free energy at 298.15 K (Hartree): -401.88957
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1744.835210166
Atomization energy at 298.15 K (kcal/mol): -1756.7064254281
Atomization enthalpy at 298.15 K (kcal/mol): -1766.782337441
Atomization free energy at 298.15 K (kcal/mol): -1621.219074711