Molecule SMILES: CN1C(=O)C2CC12C
Rotational constants A, B, C (GHz): 3.10547, 2.0309, 1.53592
Dipole moment mu (Debye): 3.8764
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 883.9343
Zero-point vibrational energy (Hartree): 0.141356
Internal energy at 0 K (Hartree): -363.863348
Internal energy at 298.15 K (Hartree): -363.855316
Enthalpy at 298.15 K (Hartree): -363.854371
Free energy at 298.15 K (Hartree): -363.895477
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1651.490108871
Atomization energy at 298.15 K (kcal/mol): -1661.559118285
Atomization enthalpy at 298.15 K (kcal/mol): -1671.042034293
Atomization free energy at 298.15 K (kcal/mol): -1537.900939727