Molecule SMILES: CC12CN1C(=O)CCC2
Rotational constants A, B, C (GHz): 2.52973, 1.62116, 1.2004
Dipole moment mu (Debye): 4.0415
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1097.754
Zero-point vibrational energy (Hartree): 0.172221
Internal energy at 0 K (Hartree): -403.173223
Internal energy at 298.15 K (Hartree): -403.165
Enthalpy at 298.15 K (Hartree): -403.164056
Free energy at 298.15 K (Hartree): -403.205726
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1941.748789384
Atomization energy at 298.15 K (kcal/mol): -1954.3642303201
Atomization enthalpy at 298.15 K (kcal/mol): -1965.626134343
Atomization free energy at 298.15 K (kcal/mol): -1805.8962284291