Molecule SMILES: CN1C2CC(=O)C1C2=O
Rotational constants A, B, C (GHz): 2.68593, 1.52401, 1.3421
Dipole moment mu (Debye): 2.9421
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1005.5206
Zero-point vibrational energy (Hartree): 0.123754
Internal energy at 0 K (Hartree): -437.878454
Internal energy at 298.15 K (Hartree): -437.870779
Enthalpy at 298.15 K (Hartree): -437.869835
Free energy at 298.15 K (Hartree): -437.910546
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1620.787976028
Atomization energy at 298.15 K (kcal/mol): -1630.1924534111
Atomization enthalpy at 298.15 K (kcal/mol): -1639.082373414
Atomization free energy at 298.15 K (kcal/mol): -1511.163408746