Molecule SMILES: CC12CN1C(CO)CC2
Rotational constants A, B, C (GHz): 3.17956, 1.21594, 1.0685
Dipole moment mu (Debye): 1.0195
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1232.6385
Zero-point vibrational energy (Hartree): 0.195172
Internal energy at 0 K (Hartree): -404.337398
Internal energy at 298.15 K (Hartree): -404.328426
Enthalpy at 298.15 K (Hartree): -404.327482
Free energy at 298.15 K (Hartree): -404.370653
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -2044.427459545
Atomization energy at 298.15 K (kcal/mol): -2058.350001728
Atomization enthalpy at 298.15 K (kcal/mol): -2070.797897761
Atomization free energy at 298.15 K (kcal/mol): -1895.675823586