Molecule SMILES: CC1N2CC(O)C12C=O
Rotational constants A, B, C (GHz): 2.23198, 1.48426, 1.25078
Dipole moment mu (Debye): 1.7936
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1096.903
Zero-point vibrational energy (Hartree): 0.146217
Internal energy at 0 K (Hartree): -439.046337
Internal energy at 298.15 K (Hartree): -439.037443
Enthalpy at 298.15 K (Hartree): -439.036499
Free energy at 298.15 K (Hartree): -439.079753
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1725.793449561
Atomization energy at 298.15 K (kcal/mol): -1736.210098961
Atomization enthalpy at 298.15 K (kcal/mol): -1746.286010974
Atomization free energy at 298.15 K (kcal/mol): -1603.628742423