Molecule SMILES: CC(=O)N1C2C3NC2C13
Rotational constants A, B, C (GHz): 4.41435, 1.19861, 1.09329
Dipole moment mu (Debye): 3.9436
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1122.8641
Zero-point vibrational energy (Hartree): 0.135408
Internal energy at 0 K (Hartree): -417.915976
Internal energy at 298.15 K (Hartree): -417.908177
Enthalpy at 298.15 K (Hartree): -417.907233
Free energy at 298.15 K (Hartree): -417.949042
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1632.062430231
Atomization energy at 298.15 K (kcal/mol): -1642.277649242
Atomization enthalpy at 298.15 K (kcal/mol): -1651.76056525
Atomization free energy at 298.15 K (kcal/mol): -1516.311492582