Molecule SMILES: NC1COC2=CON=C12
Rotational constants A, B, C (GHz): 3.10959, 1.62125, 1.16625
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1004.7196
Zero-point vibrational energy (Hartree): 0.115173
Internal energy at 0 K (Hartree): -453.910813
Internal energy at 298.15 K (Hartree): -453.903683
Enthalpy at 298.15 K (Hartree): -453.902739
Free energy at 298.15 K (Hartree): -453.942751
Heat capacity at 298.15 K (cal/mol K): 27.121
Atomization energy at 0 K (kcal/mol): -1492.4893684151
Atomization energy at 298.15 K (kcal/mol): -1501.34665795
Atomization enthalpy at 298.15 K (kcal/mol): -1509.643581948
Atomization free energy at 298.15 K (kcal/mol): -1389.145538714