Molecule SMILES: CN1C(=O)C2CC12C=O
Rotational constants A, B, C (GHz): 3.08246, 1.29682, 1.08124
Dipole moment mu (Debye): 1.8499
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1117.7829
Zero-point vibrational energy (Hartree): 0.122691
Internal energy at 0 K (Hartree): -437.886569
Internal energy at 298.15 K (Hartree): -437.878029
Enthalpy at 298.15 K (Hartree): -437.877085
Free energy at 298.15 K (Hartree): -437.919994
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1625.8802115631
Atomization energy at 298.15 K (kcal/mol): -1634.741893661
Atomization enthalpy at 298.15 K (kcal/mol): -1643.631813664
Atomization free energy at 298.15 K (kcal/mol): -1517.092113778