Molecule SMILES: OC1CNC2=COC=C12
Rotational constants A, B, C (GHz): 3.05648, 1.58098, 1.08382
Dipole moment mu (Debye): 2.4405
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1055.6962
Zero-point vibrational energy (Hartree): 0.126973
Internal energy at 0 K (Hartree): -437.890786
Internal energy at 298.15 K (Hartree): -437.883526
Enthalpy at 298.15 K (Hartree): -437.882582
Free energy at 298.15 K (Hartree): -437.922468
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1628.526417016
Atomization energy at 298.15 K (kcal/mol): -1638.1913106341
Atomization enthalpy at 298.15 K (kcal/mol): -1647.081230637
Atomization free energy at 298.15 K (kcal/mol): -1518.644571044