Molecule SMILES: CCC1CC2C(C=O)N12
Rotational constants A, B, C (GHz): 2.43172, 1.21685, 0.95813
Dipole moment mu (Debye): 3.4768
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1301.4413
Zero-point vibrational energy (Hartree): 0.170138
Internal energy at 0 K (Hartree): -403.106324
Internal energy at 298.15 K (Hartree): -403.097342
Enthalpy at 298.15 K (Hartree): -403.096398
Free energy at 298.15 K (Hartree): -403.140612
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1899.7690647931
Atomization energy at 298.15 K (kcal/mol): -1911.9082263981
Atomization enthalpy at 298.15 K (kcal/mol): -1923.170130421
Atomization free energy at 298.15 K (kcal/mol): -1765.0366074031