Molecule SMILES: CC(=O)C12CC1N=CN2
Rotational constants A, B, C (GHz): 3.17484, 1.46398, 1.15629
Dipole moment mu (Debye): 3.7974
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1063.0562
Zero-point vibrational energy (Hartree): 0.135597
Internal energy at 0 K (Hartree): -418.024213
Internal energy at 298.15 K (Hartree): -418.015859
Enthalpy at 298.15 K (Hartree): -418.014914
Free energy at 298.15 K (Hartree): -418.057228
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1699.982121864
Atomization energy at 298.15 K (kcal/mol): -1709.84907338
Atomization enthalpy at 298.15 K (kcal/mol): -1719.331361879
Atomization free energy at 298.15 K (kcal/mol): -1584.1991812561