Molecule SMILES: CC(=O)C12CC3CN1C23
Rotational constants A, B, C (GHz): 3.54774, 1.39983, 1.15712
Dipole moment mu (Debye): 2.9439
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1083.505
Zero-point vibrational energy (Hartree): 0.147292
Internal energy at 0 K (Hartree): -401.903315
Internal energy at 298.15 K (Hartree): -401.895349
Enthalpy at 298.15 K (Hartree): -401.894405
Free energy at 298.15 K (Hartree): -401.936319
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1772.7217101261
Atomization energy at 298.15 K (kcal/mol): -1783.721315387
Atomization enthalpy at 298.15 K (kcal/mol): -1793.7972274
Atomization free energy at 298.15 K (kcal/mol): -1650.5544929521