Molecule SMILES: C1CC12C=CNC2=O
Rotational constants A, B, C (GHz): 3.27831, 2.406, 1.55591
Dipole moment mu (Debye): 3.0499
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 804.117
Zero-point vibrational energy (Hartree): 0.120341
Internal energy at 0 K (Hartree): -362.699741
Internal energy at 298.15 K (Hartree): -362.692968
Enthalpy at 298.15 K (Hartree): -362.692023
Free energy at 298.15 K (Hartree): -362.730465
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1549.167863822
Atomization energy at 298.15 K (kcal/mol): -1558.2498015791
Atomization enthalpy at 298.15 K (kcal/mol): -1566.546725577
Atomization free energy at 298.15 K (kcal/mol): -1448.068006305