Molecule SMILES: CC1N2C3CC1(CO)C23
Rotational constants A, B, C (GHz): 2.58408, 1.58325, 1.28041
Dipole moment mu (Debye): 2.7087
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1067.0214
Zero-point vibrational energy (Hartree): 0.170854
Internal energy at 0 K (Hartree): -403.076794
Internal energy at 298.15 K (Hartree): -403.068288
Enthalpy at 298.15 K (Hartree): -403.067344
Free energy at 298.15 K (Hartree): -403.109744
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1881.238724023
Atomization energy at 298.15 K (kcal/mol): -1893.6765799121
Atomization enthalpy at 298.15 K (kcal/mol): -1904.938483935
Atomization free energy at 298.15 K (kcal/mol): -1745.666659591