Molecule SMILES: CC12CN1CCCC2=O
Rotational constants A, B, C (GHz): 2.19924, 1.87656, 1.23433
Dipole moment mu (Debye): 2.662
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1075.0874
Zero-point vibrational energy (Hartree): 0.171682
Internal energy at 0 K (Hartree): -403.158105
Internal energy at 298.15 K (Hartree): -403.149725
Enthalpy at 298.15 K (Hartree): -403.148781
Free energy at 298.15 K (Hartree): -403.190851
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1932.262108322
Atomization energy at 298.15 K (kcal/mol): -1944.779030345
Atomization enthalpy at 298.15 K (kcal/mol): -1956.040934368
Atomization free energy at 298.15 K (kcal/mol): -1796.562032054