Molecule SMILES: CC12OCC1=CC1NC21
Rotational constants A, B, C (GHz): 2.76819, 1.7822, 1.49751
Dipole moment mu (Debye): 2.2604
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 953.0119
Zero-point vibrational energy (Hartree): 0.148555
Internal energy at 0 K (Hartree): -401.880453
Internal energy at 298.15 K (Hartree): -401.873079
Enthalpy at 298.15 K (Hartree): -401.872135
Free energy at 298.15 K (Hartree): -401.911819
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1758.3755993681
Atomization energy at 298.15 K (kcal/mol): -1769.7466899571
Atomization enthalpy at 298.15 K (kcal/mol): -1779.82260197
Atomization free energy at 298.15 K (kcal/mol): -1635.180522452