Molecule SMILES: CC1N2CC1(C=O)C2C
Rotational constants A, B, C (GHz): 1.98954, 1.55871, 1.16599
Dipole moment mu (Debye): 2.0633
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1172.9993
Zero-point vibrational energy (Hartree): 0.169462
Internal energy at 0 K (Hartree): -403.077445
Internal energy at 298.15 K (Hartree): -403.068217
Enthalpy at 298.15 K (Hartree): -403.067273
Free energy at 298.15 K (Hartree): -403.111672
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1881.6472323821
Atomization energy at 298.15 K (kcal/mol): -1893.6320267731
Atomization enthalpy at 298.15 K (kcal/mol): -1904.893930796
Atomization free energy at 298.15 K (kcal/mol): -1746.876496943