Molecule SMILES: CC12NC1C1CC21C=O
Rotational constants A, B, C (GHz): 2.90536, 1.51237, 1.14932
Dipole moment mu (Debye): 3.9291
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1080.3298
Zero-point vibrational energy (Hartree): 0.146412
Internal energy at 0 K (Hartree): -401.8813
Internal energy at 298.15 K (Hartree): -401.873131
Enthalpy at 298.15 K (Hartree): -401.872187
Free energy at 298.15 K (Hartree): -401.913722
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1758.907099491
Atomization energy at 298.15 K (kcal/mol): -1769.7793204251
Atomization enthalpy at 298.15 K (kcal/mol): -1779.855232438
Atomization free energy at 298.15 K (kcal/mol): -1636.374672079