Molecule SMILES: O=CCC1C=CC2CN12
Rotational constants A, B, C (GHz): 3.72529, 1.14095, 0.96583
Dipole moment mu (Debye): 3.4097
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1212.2784
Zero-point vibrational energy (Hartree): 0.147519
Internal energy at 0 K (Hartree): -401.931303
Internal energy at 298.15 K (Hartree): -401.9233
Enthalpy at 298.15 K (Hartree): -401.922355
Free energy at 298.15 K (Hartree): -401.964695
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1790.2844320181
Atomization energy at 298.15 K (kcal/mol): -1801.2608194461
Atomization enthalpy at 298.15 K (kcal/mol): -1811.33610395
Atomization free energy at 298.15 K (kcal/mol): -1668.3606883361