Molecule SMILES: CC(=O)Cn1ncnn1
Rotational constants A, B, C (GHz): 4.76213, 1.00158, 0.98422
Dipole moment mu (Debye): 4.5654
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1227.3518
Zero-point vibrational energy (Hartree): 0.112304
Internal energy at 0 K (Hartree): -450.126254
Internal energy at 298.15 K (Hartree): -450.117916
Enthalpy at 298.15 K (Hartree): -450.116972
Free energy at 298.15 K (Hartree): -450.161037
Heat capacity at 298.15 K (cal/mol K): 28.293
Atomization energy at 0 K (kcal/mol): -1466.805425045
Atomization energy at 298.15 K (kcal/mol): -1474.904056199
Atomization enthalpy at 298.15 K (kcal/mol): -1483.200980197
Atomization free energy at 298.15 K (kcal/mol): -1364.886668283