Molecule SMILES: c1conn1
Rotational constants A, B, C (GHz): 10.42602, 9.84405, 5.06334
Dipole moment mu (Debye): 3.4411
Isotropic polarizability alpha (Bohr^3): 32.49
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 256.5774
Zero-point vibrational energy (Hartree): 0.045382
Internal energy at 0 K (Hartree): -262.035127
Internal energy at 298.15 K (Hartree): -262.031571
Enthalpy at 298.15 K (Hartree): -262.030627
Free energy at 298.15 K (Hartree): -262.061292
Heat capacity at 298.15 K (cal/mol K): 11.821
Atomization energy at 0 K (kcal/mol): -695.741818624
Atomization energy at 298.15 K (kcal/mol): -699.731520846
Atomization enthalpy at 298.15 K (kcal/mol): -703.28698684
Atomization free energy at 298.15 K (kcal/mol): -652.281800302