Molecule SMILES: OC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 5.15479, 2.07544, 2.01579
Dipole moment mu (Debye): 0.2384
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 708.1332
Zero-point vibrational energy (Hartree): 0.120361
Internal energy at 0 K (Hartree): -362.554619
Internal energy at 298.15 K (Hartree): -362.548958
Enthalpy at 298.15 K (Hartree): -362.548014
Free energy at 298.15 K (Hartree): -362.583925
Heat capacity at 298.15 K (cal/mol K): 23.793
Atomization energy at 0 K (kcal/mol): -1458.102502724
Atomization energy at 298.15 K (kcal/mol): -1467.8822304891
Atomization enthalpy at 298.15 K (kcal/mol): -1476.179781996
Atomization free energy at 298.15 K (kcal/mol): -1356.1128374451