Molecule SMILES: O=C1CC2C3CCN2C13
Rotational constants A, B, C (GHz): 3.93086, 1.43326, 1.36112
Dipole moment mu (Debye): 3.5908
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 989.7083
Zero-point vibrational energy (Hartree): 0.151017
Internal energy at 0 K (Hartree): -401.944027
Internal energy at 298.15 K (Hartree): -401.937546
Enthalpy at 298.15 K (Hartree): -401.936602
Free energy at 298.15 K (Hartree): -401.974722
Heat capacity at 298.15 K (cal/mol K): 26.999
Atomization energy at 0 K (kcal/mol): -1798.2688565341
Atomization energy at 298.15 K (kcal/mol): -1810.20031266
Atomization enthalpy at 298.15 K (kcal/mol): -1820.276224673
Atomization free energy at 298.15 K (kcal/mol): -1674.652721079