Molecule SMILES: O=C1CC2CCC3C1N23
Rotational constants A, B, C (GHz): 2.92695, 1.69739, 1.51051
Dipole moment mu (Debye): 2.5936
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 941.0756
Zero-point vibrational energy (Hartree): 0.150857
Internal energy at 0 K (Hartree): -401.96572
Internal energy at 298.15 K (Hartree): -401.958995
Enthalpy at 298.15 K (Hartree): -401.95805
Free energy at 298.15 K (Hartree): -401.996919
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1811.881409271
Atomization energy at 298.15 K (kcal/mol): -1823.6597532011
Atomization enthalpy at 298.15 K (kcal/mol): -1833.735037705
Atomization free energy at 298.15 K (kcal/mol): -1688.581538352