Molecule SMILES: C1OCC11C=CC2NC12
Rotational constants A, B, C (GHz): 3.55986, 1.39958, 1.23456
Dipole moment mu (Debye): 2.4312
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1042.5108
Zero-point vibrational energy (Hartree): 0.14962
Internal energy at 0 K (Hartree): -401.898875
Internal energy at 298.15 K (Hartree): -401.891638
Enthalpy at 298.15 K (Hartree): -401.890694
Free energy at 298.15 K (Hartree): -401.930875
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1769.935570166
Atomization energy at 298.15 K (kcal/mol): -1781.392629488
Atomization enthalpy at 298.15 K (kcal/mol): -1791.468541501
Atomization free energy at 298.15 K (kcal/mol): -1647.1383339561