Molecule SMILES: OC12CN3C1CCCC23
Rotational constants A, B, C (GHz): 2.66997, 1.60795, 1.54453
Dipole moment mu (Debye): 1.5526
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 996.3213
Zero-point vibrational energy (Hartree): 0.173847
Internal energy at 0 K (Hartree): -403.095044
Internal energy at 298.15 K (Hartree): -403.08763
Enthalpy at 298.15 K (Hartree): -403.086686
Free energy at 298.15 K (Hartree): -403.126465
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1892.690763273
Atomization energy at 298.15 K (kcal/mol): -1905.81385899
Atomization enthalpy at 298.15 K (kcal/mol): -1917.075763013
Atomization free energy at 298.15 K (kcal/mol): -1756.15923758