Molecule SMILES: C1OC11C2CC3CN2C13
Rotational constants A, B, C (GHz): 3.96646, 1.5356, 1.41794
Dipole moment mu (Debye): 3.2083
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 956.3035
Zero-point vibrational energy (Hartree): 0.15001
Internal energy at 0 K (Hartree): -401.860671
Internal energy at 298.15 K (Hartree): -401.854275
Enthalpy at 298.15 K (Hartree): -401.853331
Free energy at 298.15 K (Hartree): -401.89118
Heat capacity at 298.15 K (cal/mol K): 26.967
Atomization energy at 0 K (kcal/mol): -1745.9622163301
Atomization energy at 298.15 K (kcal/mol): -1757.947010721
Atomization enthalpy at 298.15 K (kcal/mol): -1768.022922734
Atomization free energy at 298.15 K (kcal/mol): -1622.229364201