Molecule SMILES: CC12CN3C(C13)C(=O)N2
Rotational constants A, B, C (GHz): 2.94071, 1.74089, 1.35372
Dipole moment mu (Debye): 4.1742
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 965.3575
Zero-point vibrational energy (Hartree): 0.137608
Internal energy at 0 K (Hartree): -418.000767
Internal energy at 298.15 K (Hartree): -417.993636
Enthalpy at 298.15 K (Hartree): -417.992692
Free energy at 298.15 K (Hartree): -418.031937
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1685.2695458501
Atomization energy at 298.15 K (kcal/mol): -1695.9039408731
Atomization enthalpy at 298.15 K (kcal/mol): -1705.386856881
Atomization free energy at 298.15 K (kcal/mol): -1568.3288511371