Molecule SMILES: OC12C3NC1C3C21NC1
Rotational constants A, B, C (GHz): 3.21652, 1.59371, 1.32964
Dipole moment mu (Debye): 2.8513
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 980.9082
Zero-point vibrational energy (Hartree): 0.136739
Internal energy at 0 K (Hartree): -417.869757
Internal energy at 298.15 K (Hartree): -417.862587
Enthalpy at 298.15 K (Hartree): -417.861643
Free energy at 298.15 K (Hartree): -417.900999
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1603.05959176
Atomization energy at 298.15 K (kcal/mol): -1613.6695139321
Atomization enthalpy at 298.15 K (kcal/mol): -1623.15242994
Atomization free energy at 298.15 K (kcal/mol): -1486.164077695