Molecule SMILES: O=CC12CCN3CC1C23
Rotational constants A, B, C (GHz): 3.46875, 1.51216, 1.259
Dipole moment mu (Debye): 2.559
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1012.1858
Zero-point vibrational energy (Hartree): 0.149439
Internal energy at 0 K (Hartree): -401.919312
Internal energy at 298.15 K (Hartree): -401.912177
Enthalpy at 298.15 K (Hartree): -401.911233
Free energy at 298.15 K (Hartree): -401.950826
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1782.759971599
Atomization energy at 298.15 K (kcal/mol): -1794.2810368391
Atomization enthalpy at 298.15 K (kcal/mol): -1804.356948852
Atomization free energy at 298.15 K (kcal/mol): -1659.6577660151