Molecule SMILES: OC1CC11CCOC=N1
Rotational constants A, B, C (GHz): 3.51288, 1.23224, 1.07683
Dipole moment mu (Debye): 2.0748
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1141.1899
Zero-point vibrational energy (Hartree): 0.148713
Internal energy at 0 K (Hartree): -439.07932
Internal energy at 298.15 K (Hartree): -439.071325
Enthalpy at 298.15 K (Hartree): -439.070381
Free energy at 298.15 K (Hartree): -439.111797
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1746.4905789081
Atomization energy at 298.15 K (kcal/mol): -1757.471358899
Atomization enthalpy at 298.15 K (kcal/mol): -1767.547270912
Atomization free energy at 298.15 K (kcal/mol): -1623.7366408191