Molecule SMILES: C1CN2C3C4C3C2C4O1
Rotational constants A, B, C (GHz): 3.15632, 2.08319, 1.68758
Dipole moment mu (Debye): 0.9852
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 847.0022
Zero-point vibrational energy (Hartree): 0.151387
Internal energy at 0 K (Hartree): -401.881912
Internal energy at 298.15 K (Hartree): -401.875923
Enthalpy at 298.15 K (Hartree): -401.874979
Free energy at 298.15 K (Hartree): -401.911863
Heat capacity at 298.15 K (cal/mol K): 26.016
Atomization energy at 0 K (kcal/mol): -1759.291134999
Atomization energy at 298.15 K (kcal/mol): -1771.5313255531
Atomization enthalpy at 298.15 K (kcal/mol): -1781.607237566
Atomization free energy at 298.15 K (kcal/mol): -1635.208132848