Molecule SMILES: CC1N2C=CC(=O)C12C
Rotational constants A, B, C (GHz): 2.15773, 1.78469, 1.47323
Dipole moment mu (Debye): 2.9723
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1009.8537
Zero-point vibrational energy (Hartree): 0.147215
Internal energy at 0 K (Hartree): -401.962299
Internal energy at 298.15 K (Hartree): -401.953896
Enthalpy at 298.15 K (Hartree): -401.952952
Free energy at 298.15 K (Hartree): -401.994895
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1809.734700982
Atomization energy at 298.15 K (kcal/mol): -1820.46008481
Atomization enthalpy at 298.15 K (kcal/mol): -1830.535996823
Atomization free energy at 298.15 K (kcal/mol): -1687.311460136