Molecule SMILES: CCn1c(=O)[nH]c(n1)N
Rotational constants A, B, C (GHz): 2.60734, 1.36369, 0.95177
Dipole moment mu (Debye): 3.7122
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1228.6765
Zero-point vibrational energy (Hartree): 0.137464
Internal energy at 0 K (Hartree): -451.378008
Internal energy at 298.15 K (Hartree): -451.369099
Enthalpy at 298.15 K (Hartree): -451.368155
Free energy at 298.15 K (Hartree): -451.412071
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1624.440705917
Atomization energy at 298.15 K (kcal/mol): -1633.95813492
Atomization enthalpy at 298.15 K (kcal/mol): -1643.441050928
Atomization free energy at 298.15 K (kcal/mol): -1508.699180903