Molecule SMILES: O=C1CC23CCN2CC13
Rotational constants A, B, C (GHz): 3.81892, 1.4079, 1.1891
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1049.5491
Zero-point vibrational energy (Hartree): 0.148174
Internal energy at 0 K (Hartree): -401.902973
Internal energy at 298.15 K (Hartree): -401.895649
Enthalpy at 298.15 K (Hartree): -401.894705
Free energy at 298.15 K (Hartree): -401.934886
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1772.507102048
Atomization energy at 298.15 K (kcal/mol): -1783.9095680871
Atomization enthalpy at 298.15 K (kcal/mol): -1793.9854801
Atomization free energy at 298.15 K (kcal/mol): -1649.6552725551