Molecule SMILES: CC12C3N1CC=C3C2O
Rotational constants A, B, C (GHz): 2.3166, 2.11119, 1.41866
Dipole moment mu (Debye): 1.9427
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 961.5456
Zero-point vibrational energy (Hartree): 0.146573
Internal energy at 0 K (Hartree): -401.825888
Internal energy at 298.15 K (Hartree): -401.817867
Enthalpy at 298.15 K (Hartree): -401.816923
Free energy at 298.15 K (Hartree): -401.857905
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1724.1355707831
Atomization energy at 298.15 K (kcal/mol): -1735.100663049
Atomization enthalpy at 298.15 K (kcal/mol): -1745.176575062
Atomization free energy at 298.15 K (kcal/mol): -1601.3490022261