Molecule SMILES: CC12CN1C1CC(=O)C21
Rotational constants A, B, C (GHz): 2.96988, 1.51667, 1.28081
Dipole moment mu (Debye): 1.2974
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1038.3769
Zero-point vibrational energy (Hartree): 0.147
Internal energy at 0 K (Hartree): -401.898651
Internal energy at 298.15 K (Hartree): -401.890885
Enthalpy at 298.15 K (Hartree): -401.889941
Free energy at 298.15 K (Hartree): -401.930696
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1769.79500815
Atomization energy at 298.15 K (kcal/mol): -1780.9201152111
Atomization enthalpy at 298.15 K (kcal/mol): -1790.996027224
Atomization free energy at 298.15 K (kcal/mol): -1647.026009845