Molecule SMILES: O=C1CC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.51777, 1.55679, 1.3517
Dipole moment mu (Debye): 2.2181
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 922.369
Zero-point vibrational energy (Hartree): 0.126033
Internal energy at 0 K (Hartree): -400.653242
Internal energy at 298.15 K (Hartree): -400.647134
Enthalpy at 298.15 K (Hartree): -400.646189
Free energy at 298.15 K (Hartree): -400.683549
Heat capacity at 298.15 K (cal/mol K): 25.531
Atomization energy at 0 K (kcal/mol): -1616.141271883
Atomization energy at 298.15 K (kcal/mol): -1626.5296833781
Atomization enthalpy at 298.15 K (kcal/mol): -1635.418975872
Atomization free energy at 298.15 K (kcal/mol): -1505.652624708