Molecule SMILES: CC(=O)c1nnn(n1)C
Rotational constants A, B, C (GHz): 4.4033, 1.09935, 0.88946
Dipole moment mu (Debye): 2.8722
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1260.7878
Zero-point vibrational energy (Hartree): 0.11201
Internal energy at 0 K (Hartree): -450.134341
Internal energy at 298.15 K (Hartree): -450.12571
Enthalpy at 298.15 K (Hartree): -450.124766
Free energy at 298.15 K (Hartree): -450.16871
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1471.880090328
Atomization energy at 298.15 K (kcal/mol): -1479.794861345
Atomization enthalpy at 298.15 K (kcal/mol): -1488.091785343
Atomization free energy at 298.15 K (kcal/mol): -1369.70154484