Molecule SMILES: C1OC11CN2CC3C2C13
Rotational constants A, B, C (GHz): 3.59874, 1.5454, 1.43404
Dipole moment mu (Debye): 2.0036
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 956.6275
Zero-point vibrational energy (Hartree): 0.149801
Internal energy at 0 K (Hartree): -401.879272
Internal energy at 298.15 K (Hartree): -401.872667
Enthalpy at 298.15 K (Hartree): -401.871723
Free energy at 298.15 K (Hartree): -401.910087
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1757.634511239
Atomization energy at 298.15 K (kcal/mol): -1769.488156249
Atomization enthalpy at 298.15 K (kcal/mol): -1779.564068262
Atomization free energy at 298.15 K (kcal/mol): -1634.093676864