Molecule SMILES: O=CC1CC=CC2CN12
Rotational constants A, B, C (GHz): 3.10835, 1.41935, 1.09813
Dipole moment mu (Debye): 2.2554
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1100.655
Zero-point vibrational energy (Hartree): 0.148412
Internal energy at 0 K (Hartree): -401.93733
Internal energy at 298.15 K (Hartree): -401.929562
Enthalpy at 298.15 K (Hartree): -401.928618
Free energy at 298.15 K (Hartree): -401.969922
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1794.066428761
Atomization energy at 298.15 K (kcal/mol): -1805.1902808041
Atomization enthalpy at 298.15 K (kcal/mol): -1815.266192817
Atomization free energy at 298.15 K (kcal/mol): -1671.6406778791