Molecule SMILES: C1C2C3C4OC(CN12)C34
Rotational constants A, B, C (GHz): 2.95572, 2.00483, 1.6856
Dipole moment mu (Debye): 1.7652
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 866.3466
Zero-point vibrational energy (Hartree): 0.150948
Internal energy at 0 K (Hartree): -401.878812
Internal energy at 298.15 K (Hartree): -401.872582
Enthalpy at 298.15 K (Hartree): -401.871638
Free energy at 298.15 K (Hartree): -401.908995
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1757.345857099
Atomization energy at 298.15 K (kcal/mol): -1769.4348179841
Atomization enthalpy at 298.15 K (kcal/mol): -1779.510729997
Atomization free energy at 298.15 K (kcal/mol): -1633.408437036