Molecule SMILES: CN1C2C=CCC(=O)C12
Rotational constants A, B, C (GHz): 2.28519, 1.76743, 1.37834
Dipole moment mu (Debye): 3.0951
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1009.4248
Zero-point vibrational energy (Hartree): 0.148204
Internal energy at 0 K (Hartree): -401.944937
Internal energy at 298.15 K (Hartree): -401.937002
Enthalpy at 298.15 K (Hartree): -401.936057
Free energy at 298.15 K (Hartree): -401.977405
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1798.839889724
Atomization energy at 298.15 K (kcal/mol): -1809.8589477641
Atomization enthalpy at 298.15 K (kcal/mol): -1819.934232268
Atomization free energy at 298.15 K (kcal/mol): -1676.336327726