Molecule SMILES: CC12CN1CC(=O)CC2
Rotational constants A, B, C (GHz): 3.33962, 1.28709, 1.09431
Dipole moment mu (Debye): 2.7361
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1161.391
Zero-point vibrational energy (Hartree): 0.171141
Internal energy at 0 K (Hartree): -403.156278
Internal energy at 298.15 K (Hartree): -403.147864
Enthalpy at 298.15 K (Hartree): -403.146919
Free energy at 298.15 K (Hartree): -403.189381
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1931.115649379
Atomization energy at 298.15 K (kcal/mol): -1943.6112360961
Atomization enthalpy at 298.15 K (kcal/mol): -1954.87251261
Atomization free energy at 298.15 K (kcal/mol): -1795.6395938241