Molecule SMILES: C1OCC23NC2C=CC13
Rotational constants A, B, C (GHz): 3.02401, 1.80182, 1.3126
Dipole moment mu (Debye): 2.1277
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 967.558
Zero-point vibrational energy (Hartree): 0.151134
Internal energy at 0 K (Hartree): -401.929876
Internal energy at 298.15 K (Hartree): -401.923095
Enthalpy at 298.15 K (Hartree): -401.92215
Free energy at 298.15 K (Hartree): -401.960947
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1789.388976675
Atomization energy at 298.15 K (kcal/mol): -1801.132180101
Atomization enthalpy at 298.15 K (kcal/mol): -1811.207464605
Atomization free energy at 298.15 K (kcal/mol): -1666.008784604