Molecule SMILES: CC1(C=O)C2CCN12
Rotational constants A, B, C (GHz): 4.70141, 1.52552, 1.39981
Dipole moment mu (Debye): 3.4231
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 925.5878
Zero-point vibrational energy (Hartree): 0.141551
Internal energy at 0 K (Hartree): -363.826855
Internal energy at 298.15 K (Hartree): -363.819229
Enthalpy at 298.15 K (Hartree): -363.818284
Free energy at 298.15 K (Hartree): -363.858656
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1628.5904229341
Atomization energy at 298.15 K (kcal/mol): -1638.914201002
Atomization enthalpy at 298.15 K (kcal/mol): -1648.39711701
Atomization free energy at 298.15 K (kcal/mol): -1514.795430838