Molecule SMILES: CCC1C(O)C2(C)CN12
Rotational constants A, B, C (GHz): 2.70693, 1.25501, 1.0192
Dipole moment mu (Debye): 1.769
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1286.928
Zero-point vibrational energy (Hartree): 0.192836
Internal energy at 0 K (Hartree): -404.310887
Internal energy at 298.15 K (Hartree): -404.301
Enthalpy at 298.15 K (Hartree): -404.300056
Free energy at 298.15 K (Hartree): -404.345438
Heat capacity at 298.15 K (cal/mol K): 37.027
Atomization energy at 0 K (kcal/mol): -2027.791568446
Atomization energy at 298.15 K (kcal/mol): -2041.139939894
Atomization enthalpy at 298.15 K (kcal/mol): -2053.587835927
Atomization free energy at 298.15 K (kcal/mol): -1879.853184151