Molecule SMILES: CC1N2CC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.27123, 1.5566, 1.21725
Dipole moment mu (Debye): 4.5706
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1071.6156
Zero-point vibrational energy (Hartree): 0.121949
Internal energy at 0 K (Hartree): -437.862537
Internal energy at 298.15 K (Hartree): -437.854008
Enthalpy at 298.15 K (Hartree): -437.853063
Free energy at 298.15 K (Hartree): -437.895993
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1610.799915275
Atomization energy at 298.15 K (kcal/mol): -1619.6684999721
Atomization enthalpy at 298.15 K (kcal/mol): -1628.557792466
Atomization free energy at 298.15 K (kcal/mol): -1502.031270269