Molecule SMILES: OC12CC3C1N3CCC2
Rotational constants A, B, C (GHz): 2.55826, 1.89205, 1.42219
Dipole moment mu (Debye): 2.1534
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 980.5168
Zero-point vibrational energy (Hartree): 0.173174
Internal energy at 0 K (Hartree): -403.111643
Internal energy at 298.15 K (Hartree): -403.104254
Enthalpy at 298.15 K (Hartree): -403.10331
Free energy at 298.15 K (Hartree): -403.142837
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1903.1067851641
Atomization energy at 298.15 K (kcal/mol): -1916.2455686061
Atomization enthalpy at 298.15 K (kcal/mol): -1927.507472629
Atomization free energy at 298.15 K (kcal/mol): -1766.4328149281