Molecule SMILES: OC12C=CC3C1NC23
Rotational constants A, B, C (GHz): 3.38146, 2.93679, 1.91011
Dipole moment mu (Debye): 2.023
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 701.5076
Zero-point vibrational energy (Hartree): 0.120515
Internal energy at 0 K (Hartree): -362.579706
Internal energy at 298.15 K (Hartree): -362.573974
Enthalpy at 298.15 K (Hartree): -362.57303
Free energy at 298.15 K (Hartree): -362.609023
Heat capacity at 298.15 K (cal/mol K): 24.482
Atomization energy at 0 K (kcal/mol): -1473.844821007
Atomization energy at 298.15 K (kcal/mol): -1483.579995633
Atomization enthalpy at 298.15 K (kcal/mol): -1491.87754714
Atomization free energy at 298.15 K (kcal/mol): -1371.8620583271