Molecule SMILES: CCc1nnn(n1)C=O
Rotational constants A, B, C (GHz): 5.83615, 0.89917, 0.82842
Dipole moment mu (Debye): 3.6773
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1365.1549
Zero-point vibrational energy (Hartree): 0.112465
Internal energy at 0 K (Hartree): -450.130919
Internal energy at 298.15 K (Hartree): -450.12266
Enthalpy at 298.15 K (Hartree): -450.121716
Free energy at 298.15 K (Hartree): -450.16495
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1469.73275453
Atomization energy at 298.15 K (kcal/mol): -1477.880958895
Atomization enthalpy at 298.15 K (kcal/mol): -1486.177882893
Atomization free energy at 298.15 K (kcal/mol): -1367.342111