Molecule SMILES: O=C1CCC=CC11CN1
Rotational constants A, B, C (GHz): 2.63149, 1.68771, 1.15553
Dipole moment mu (Debye): 2.6494
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1070.2126
Zero-point vibrational energy (Hartree): 0.149591
Internal energy at 0 K (Hartree): -401.962065
Internal energy at 298.15 K (Hartree): -401.954392
Enthalpy at 298.15 K (Hartree): -401.953447
Free energy at 298.15 K (Hartree): -401.994236
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1809.5878638761
Atomization energy at 298.15 K (kcal/mol): -1820.771329274
Atomization enthalpy at 298.15 K (kcal/mol): -1830.846613778
Atomization free energy at 298.15 K (kcal/mol): -1686.8979317051