Molecule SMILES: CC(=O)C1C2CN=CN12
Rotational constants A, B, C (GHz): 3.07724, 1.43669, 1.32348
Dipole moment mu (Debye): 4.0122
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1030.6754
Zero-point vibrational energy (Hartree): 0.135729
Internal energy at 0 K (Hartree): -418.001058
Internal energy at 298.15 K (Hartree): -417.99286
Enthalpy at 298.15 K (Hartree): -417.991916
Free energy at 298.15 K (Hartree): -418.034838
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1685.4521509691
Atomization energy at 298.15 K (kcal/mol): -1695.4169938891
Atomization enthalpy at 298.15 K (kcal/mol): -1704.899909897
Atomization free energy at 298.15 K (kcal/mol): -1570.149254746