Molecule SMILES: OC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 6.23996, 2.97099, 2.80694
Dipole moment mu (Debye): 1.1364
Isotropic polarizability alpha (Bohr^3): 51.95
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 522.0026
Zero-point vibrational energy (Hartree): 0.090068
Internal energy at 0 K (Hartree): -323.235679
Internal energy at 298.15 K (Hartree): -323.230604
Enthalpy at 298.15 K (Hartree): -323.229659
Free energy at 298.15 K (Hartree): -323.264078
Heat capacity at 298.15 K (cal/mol K): 20.424
Atomization energy at 0 K (kcal/mol): -1162.155453126
Atomization energy at 298.15 K (kcal/mol): -1169.636615424
Atomization enthalpy at 298.15 K (kcal/mol): -1176.155178916
Atomization free energy at 298.15 K (kcal/mol): -1082.094717361