Molecule SMILES: C1OCC11C2C=CCN12
Rotational constants A, B, C (GHz): 3.76454, 1.30642, 1.28359
Dipole moment mu (Debye): 2.1383
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1047.793
Zero-point vibrational energy (Hartree): 0.148964
Internal energy at 0 K (Hartree): -401.898139
Internal energy at 298.15 K (Hartree): -401.8909
Enthalpy at 298.15 K (Hartree): -401.889955
Free energy at 298.15 K (Hartree): -401.929898
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1769.4737235421
Atomization energy at 298.15 K (kcal/mol): -1780.9295278461
Atomization enthalpy at 298.15 K (kcal/mol): -1791.00481235
Atomization free energy at 298.15 K (kcal/mol): -1646.5252576631