Molecule SMILES: C(C(=O)N)n1nnnn1
Rotational constants A, B, C (GHz): 4.91302, 1.01677, 1.00321
Dipole moment mu (Debye): 7.8603
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1158.8572
Zero-point vibrational energy (Hartree): 0.089079
Internal energy at 0 K (Hartree): -482.216984
Internal energy at 298.15 K (Hartree): -482.20875
Enthalpy at 298.15 K (Hartree): -482.207806
Free energy at 298.15 K (Hartree): -482.252171
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1226.530973927
Atomization energy at 298.15 K (kcal/mol): -1232.916505511
Atomization enthalpy at 298.15 K (kcal/mol): -1240.027437499
Atomization free energy at 298.15 K (kcal/mol): -1137.620478735