Molecule SMILES: C1C2(N1)CN(C2)C(=O)N
Rotational constants A, B, C (GHz): 4.49814, 0.95867, 0.85922
Dipole moment mu (Debye): 4.69
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1341.9497
Zero-point vibrational energy (Hartree): 0.148786
Internal energy at 0 K (Hartree): -435.256047
Internal energy at 298.15 K (Hartree): -435.247484
Enthalpy at 298.15 K (Hartree): -435.246539
Free energy at 298.15 K (Hartree): -435.289647
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1696.513252112
Atomization energy at 298.15 K (kcal/mol): -1707.136979482
Atomization enthalpy at 298.15 K (kcal/mol): -1717.212263986
Atomization free energy at 298.15 K (kcal/mol): -1574.103816464