Molecule SMILES: C1CC12C(=O)C=CN2
Rotational constants A, B, C (GHz): 3.22896, 2.44596, 1.56556
Dipole moment mu (Debye): 4.6701
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 801.2249
Zero-point vibrational energy (Hartree): 0.12026
Internal energy at 0 K (Hartree): -362.684684
Internal energy at 298.15 K (Hartree): -362.677986
Enthalpy at 298.15 K (Hartree): -362.677042
Free energy at 298.15 K (Hartree): -362.715319
Heat capacity at 298.15 K (cal/mol K): 26.142
Atomization energy at 0 K (kcal/mol): -1539.719460809
Atomization energy at 298.15 K (kcal/mol): -1548.848461741
Atomization enthalpy at 298.15 K (kcal/mol): -1557.146013248
Atomization free energy at 298.15 K (kcal/mol): -1438.5637549911