Molecule SMILES: c1cnn(c1C=O)C=O
Rotational constants A, B, C (GHz): 2.76904, 1.41388, 0.93597
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1133.1939
Zero-point vibrational energy (Hartree): 0.089559
Internal energy at 0 K (Hartree): -452.782056
Internal energy at 298.15 K (Hartree): -452.77454
Enthalpy at 298.15 K (Hartree): -452.773596
Free energy at 298.15 K (Hartree): -452.814666
Heat capacity at 298.15 K (cal/mol K): 26.329
Atomization energy at 0 K (kcal/mol): -1412.035812016
Atomization energy at 298.15 K (kcal/mol): -1418.873777589
Atomization enthalpy at 298.15 K (kcal/mol): -1425.984709577
Atomization free energy at 298.15 K (kcal/mol): -1322.484630135