Molecule SMILES: O=CCC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.06307, 1.18717, 0.95224
Dipole moment mu (Debye): 2.5146
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1205.096
Zero-point vibrational energy (Hartree): 0.122394
Internal energy at 0 K (Hartree): -437.862371
Internal energy at 298.15 K (Hartree): -437.853984
Enthalpy at 298.15 K (Hartree): -437.85304
Free energy at 298.15 K (Hartree): -437.896819
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1610.695748781
Atomization energy at 298.15 K (kcal/mol): -1619.6534397561
Atomization enthalpy at 298.15 K (kcal/mol): -1628.543359759
Atomization free energy at 298.15 K (kcal/mol): -1502.549592703