Molecule SMILES: N=COC1=CC=CN1
Rotational constants A, B, C (GHz): 7.53069, 1.21293, 1.06948
Dipole moment mu (Debye): 2.3335
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1048.3708
Zero-point vibrational energy (Hartree): 0.108604
Internal energy at 0 K (Hartree): -378.746816
Internal energy at 298.15 K (Hartree): -378.739725
Enthalpy at 298.15 K (Hartree): -378.738781
Free energy at 298.15 K (Hartree): -378.778738
Heat capacity at 298.15 K (cal/mol K): 25.917
Atomization energy at 0 K (kcal/mol): -1430.1036786531
Atomization energy at 298.15 K (kcal/mol): -1438.096888295
Atomization enthalpy at 298.15 K (kcal/mol): -1445.801443797
Atomization free energy at 298.15 K (kcal/mol): -1336.132950885