Molecule SMILES: CCC(=O)n1ncnn1
Rotational constants A, B, C (GHz): 4.6002, 1.08996, 0.89075
Dipole moment mu (Debye): 1.3183
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1251.1376
Zero-point vibrational energy (Hartree): 0.112508
Internal energy at 0 K (Hartree): -450.134133
Internal energy at 298.15 K (Hartree): -450.125961
Enthalpy at 298.15 K (Hartree): -450.125016
Free energy at 298.15 K (Hartree): -450.16801
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1471.749568456
Atomization energy at 298.15 K (kcal/mol): -1479.952366104
Atomization enthalpy at 298.15 K (kcal/mol): -1488.248662593
Atomization free energy at 298.15 K (kcal/mol): -1369.26228854