Molecule SMILES: C1CC12CNC=C2C=O
Rotational constants A, B, C (GHz): 2.4133, 1.70643, 1.09718
Dipole moment mu (Debye): 5.2618
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1097.9965
Zero-point vibrational energy (Hartree): 0.148728
Internal energy at 0 K (Hartree): -401.961152
Internal energy at 298.15 K (Hartree): -401.953049
Enthalpy at 298.15 K (Hartree): -401.952105
Free energy at 298.15 K (Hartree): -401.993865
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1809.0149481591
Atomization energy at 298.15 K (kcal/mol): -1819.9285846871
Atomization enthalpy at 298.15 K (kcal/mol): -1830.0044967
Atomization free energy at 298.15 K (kcal/mol): -1686.6651258661