Molecule SMILES: c1c[nH]c2c1C(=O)CN2
Rotational constants A, B, C (GHz): 3.2431, 1.64554, 1.10117
Dipole moment mu (Debye): 5.8828
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1022.3442
Zero-point vibrational energy (Hartree): 0.116251
Internal energy at 0 K (Hartree): -416.862452
Internal energy at 298.15 K (Hartree): -416.855584
Enthalpy at 298.15 K (Hartree): -416.85464
Free energy at 298.15 K (Hartree): -416.893608
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1598.8182584291
Atomization energy at 298.15 K (kcal/mol): -1607.840582831
Atomization enthalpy at 298.15 K (kcal/mol): -1616.137506829
Atomization free energy at 298.15 K (kcal/mol): -1495.239740362