Molecule SMILES: O=C1CC2CN3CCC123
Rotational constants A, B, C (GHz): 2.76573, 1.75974, 1.28371
Dipole moment mu (Debye): 3.4586
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1005.7068
Zero-point vibrational energy (Hartree): 0.148423
Internal energy at 0 K (Hartree): -401.901059
Internal energy at 298.15 K (Hartree): -401.893672
Enthalpy at 298.15 K (Hartree): -401.892728
Free energy at 298.15 K (Hartree): -401.933109
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1771.306049822
Atomization energy at 298.15 K (kcal/mol): -1782.6689827941
Atomization enthalpy at 298.15 K (kcal/mol): -1792.744894807
Atomization free energy at 298.15 K (kcal/mol): -1648.540189062