Molecule SMILES: CC1(C=O)C2CN1C2
Rotational constants A, B, C (GHz): 3.52609, 2.04627, 1.60272
Dipole moment mu (Debye): 1.9876
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 837.8766
Zero-point vibrational energy (Hartree): 0.141387
Internal energy at 0 K (Hartree): -363.781799
Internal energy at 298.15 K (Hartree): -363.7743
Enthalpy at 298.15 K (Hartree): -363.773356
Free energy at 298.15 K (Hartree): -363.813787
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1600.31737743
Atomization energy at 298.15 K (kcal/mol): -1610.720849141
Atomization enthalpy at 298.15 K (kcal/mol): -1620.204392658
Atomization free energy at 298.15 K (kcal/mol): -1486.639729517