Molecule SMILES: CC12C3C(CN13)CC2=O
Rotational constants A, B, C (GHz): 2.49599, 2.03276, 1.39556
Dipole moment mu (Debye): 3.0826
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 960.3051
Zero-point vibrational energy (Hartree): 0.148529
Internal energy at 0 K (Hartree): -401.937368
Internal energy at 298.15 K (Hartree): -401.929919
Enthalpy at 298.15 K (Hartree): -401.928975
Free energy at 298.15 K (Hartree): -401.969005
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1794.090274103
Atomization energy at 298.15 K (kcal/mol): -1805.414301517
Atomization enthalpy at 298.15 K (kcal/mol): -1815.49021353
Atomization free energy at 298.15 K (kcal/mol): -1671.065252126